NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | position | program | type |
7541 | 1koz | cing | recoord | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ASP 1 1HT ASP 1 -10.767 5.915 -6.191 2 2H ASP 1 2HT ASP 1 -11.519 7.315 -5.589 3 3H ASP 1 3HT ASP 1 -12.456 6.066 -6.260 4 HA ASP 1 HA ASP 1 -12.284 6.277 -3.687 5 1HB ASP 1 1HB ASP 1 -13.094 4.437 -5.472 6 2HB ASP 1 2HB ASP 1 -11.755 3.540 -4.755 7 HD2 ASP 1 HD2 ASP 1 -13.495 3.062 -1.828 8 H CYS 2 H CYS 2 -10.204 7.197 -2.993 9 HA CYS 2 HA CYS 2 -7.640 6.125 -3.303 10 1HB CYS 2 1HB CYS 2 -9.055 7.920 -1.555 11 2HB CYS 2 2HB CYS 2 -7.955 6.938 -0.591 12 H VAL 3 H VAL 3 -6.395 4.953 -1.469 13 HA VAL 3 HA VAL 3 -8.076 2.816 -0.222 14 HB VAL 3 HB VAL 3 -5.411 2.386 -1.588 15 1HG1 VAL 3 1HG1 VAL 3 -6.247 0.027 -1.628 16 2HG1 VAL 3 2HG1 VAL 3 -7.668 0.552 -0.726 17 3HG1 VAL 3 3HG1 VAL 3 -6.068 0.660 0.008 18 1HG2 VAL 3 1HG2 VAL 3 -8.219 2.329 -2.698 19 2HG2 VAL 3 2HG2 VAL 3 -6.937 1.351 -3.411 20 3HG2 VAL 3 3HG2 VAL 3 -6.790 3.108 -3.375 21 H ARG 4 H ARG 4 -7.211 2.031 1.771 22 HA ARG 4 HA ARG 4 -5.130 3.794 2.976 23 1HB ARG 4 1HB ARG 4 -6.124 3.032 5.085 24 2HB ARG 4 2HB ARG 4 -7.393 3.596 3.996 25 1HG ARG 4 1HG ARG 4 -8.393 1.597 4.319 26 2HG ARG 4 2HG ARG 4 -7.098 0.900 3.345 27 1HD ARG 4 1HD ARG 4 -5.795 0.361 5.289 28 2HD ARG 4 2HD ARG 4 -6.845 1.333 6.338 29 HE ARG 4 HE ARG 4 -8.565 -0.485 5.099 30 1HH1 ARG 4 1HH2 ARG 4 -5.556 -0.806 6.739 31 2HH1 ARG 4 2HH2 ARG 4 -6.023 -2.231 7.603 32 1HH2 ARG 4 1HH1 ARG 4 -9.253 -2.260 6.343 33 2HH2 ARG 4 2HH1 ARG 4 -8.116 -3.055 7.379 34 H PHE 5 H PHE 5 -4.215 2.260 5.006 35 HA PHE 5 HA PHE 5 -2.068 0.810 4.115 36 1HB PHE 5 1HB PHE 5 -3.270 1.394 6.500 37 2HB PHE 5 2HB PHE 5 -3.464 -0.359 6.446 38 HD1 PHE 5 1HD PHE 5 -0.997 -1.022 4.822 39 HD2 PHE 5 2HD PHE 5 -1.581 1.598 8.173 40 HE1 PHE 5 1HE PHE 5 1.382 -1.301 5.452 41 HE2 PHE 5 2HE PHE 5 0.801 1.318 8.805 42 HZ PHE 5 HZ PHE 5 2.283 -0.130 7.442 43 H TRP 6 H TRP 6 -1.741 -1.151 3.126 44 HA TRP 6 HA TRP 6 -2.201 -3.269 2.191 45 1HB TRP 6 1HB TRP 6 -4.227 -3.355 4.446 46 2HB TRP 6 2HB TRP 6 -3.414 -4.728 3.690 47 HD1 TRP 6 HD TRP 6 -3.165 -2.629 6.634 48 HE1 TRP 6 1HE TRP 6 -0.800 -2.710 7.662 49 HE3 TRP 6 3HE TRP 6 -0.605 -4.796 2.788 50 HZ2 TRP 6 2HZ TRP 6 1.830 -3.580 6.946 51 HZ3 TRP 6 3HZ TRP 6 1.825 -5.239 2.983 52 HH2 TRP 6 HH TRP 6 3.044 -4.636 5.055 53 H GLY 7 H GLY 7 -3.137 -2.130 0.339 54 1HA GLY 7 1HA GLY 7 -5.957 -2.904 -0.050 55 2HA GLY 7 2HA GLY 7 -5.544 -1.209 -0.320 56 H LYS 8 H LYS 8 -6.003 -3.984 -1.939 57 HA LYS 8 HA LYS 8 -4.022 -4.644 -3.667 58 1HB LYS 8 1HB LYS 8 -6.892 -4.469 -3.702 59 2HB LYS 8 2HB LYS 8 -6.271 -4.067 -5.303 60 1HG LYS 8 1HG LYS 8 -5.002 -6.395 -3.975 61 2HG LYS 8 2HG LYS 8 -6.678 -6.614 -4.478 62 1HD LYS 8 1HD LYS 8 -4.968 -5.276 -6.477 63 2HD LYS 8 2HD LYS 8 -4.519 -6.946 -6.131 64 1HE LYS 8 1HE LYS 8 -7.277 -7.107 -6.305 65 2HE LYS 8 2HE LYS 8 -6.871 -5.918 -7.560 66 1HZ LYS 8 1HZ LYS 8 -5.677 -8.614 -7.199 67 2HZ LYS 8 2HZ LYS 8 -5.071 -7.445 -8.274 68 3HZ LYS 8 3HZ LYS 8 -6.627 -8.087 -8.502 69 H CYS 9 H CYS 9 -2.541 -3.438 -4.729 70 HA CYS 9 HA CYS 9 -3.393 -0.951 -6.142 71 1HB CYS 9 1HB CYS 9 -2.512 -0.145 -4.089 72 2HB CYS 9 2HB CYS 9 -1.255 -1.381 -4.050 73 H SER 10 H SER 10 -1.936 -0.431 -7.934 74 HA SER 10 HA SER 10 -0.381 -2.803 -8.883 75 1HB SER 10 1HB SER 10 -2.231 -0.878 -10.035 76 2HB SER 10 2HB SER 10 -0.726 -0.932 -10.951 77 HG SER 10 HG SER 10 -2.469 -2.522 -11.462 78 H GLN 11 H GLN 11 -0.233 0.778 -9.131 79 HA GLN 11 HA GLN 11 2.482 0.939 -8.165 80 1HB GLN 11 1HB GLN 11 2.879 -0.265 -10.271 81 2HB GLN 11 2HB GLN 11 2.003 0.980 -11.165 82 1HG GLN 11 1HG GLN 11 3.816 2.320 -11.228 83 2HG GLN 11 2HG GLN 11 4.086 2.140 -9.493 84 1HE2 GLN 11 1HE2 GLN 11 5.251 1.211 -12.603 85 2HE2 GLN 11 2HE2 GLN 11 6.376 0.051 -12.079 86 H THR 12 H THR 12 0.041 2.368 -10.334 87 HA THR 12 HA THR 12 0.495 4.999 -9.003 88 HB THR 12 HB THR 12 0.109 4.939 -11.959 89 HG1 THR 12 1HG THR 12 1.895 3.928 -12.315 90 1HG2 THR 12 1HG2 THR 12 1.148 6.712 -9.868 91 2HG2 THR 12 2HG2 THR 12 0.483 7.110 -11.451 92 3HG2 THR 12 3HG2 THR 12 2.177 6.646 -11.298 93 H SER 13 H SER 13 -1.397 6.217 -8.819 94 HA SER 13 HA SER 13 -3.704 6.724 -8.953 95 1HB SER 13 1HB SER 13 -3.001 6.303 -11.421 96 2HB SER 13 2HB SER 13 -3.807 4.748 -11.230 97 HG SER 13 HG SER 13 -4.891 7.118 -11.714 98 H ASP 14 H ASP 14 -3.157 4.981 -6.979 99 HA ASP 14 HA ASP 14 -5.374 2.980 -7.169 100 1HB ASP 14 1HB ASP 14 -2.480 2.612 -6.389 101 2HB ASP 14 2HB ASP 14 -3.722 1.500 -5.809 102 HD2 ASP 14 HD2 ASP 14 -2.963 1.516 -9.699 103 H CYS 15 H CYS 15 -3.082 3.233 -4.520 104 HA CYS 15 HA CYS 15 -5.248 3.891 -2.651 105 1HB CYS 15 1HB CYS 15 -3.490 3.532 -0.991 106 2HB CYS 15 2HB CYS 15 -3.364 2.278 -2.223 107 H CYS 16 H CYS 16 -4.314 5.651 -0.865 108 HA CYS 16 HA CYS 16 -4.319 8.183 -2.323 109 1HB CYS 16 1HB CYS 16 -4.743 7.154 0.355 110 2HB CYS 16 2HB CYS 16 -3.758 8.614 0.384 111 HA PRO 17 HA PRO 17 -0.065 9.139 -2.678 112 1HB PRO 17 1HB PRO 17 -0.299 11.728 -1.436 113 2HB PRO 17 2HB PRO 17 -0.231 11.352 -3.166 114 1HG PRO 17 1HG PRO 17 -2.501 12.220 -1.624 115 2HG PRO 17 2HG PRO 17 -2.425 11.883 -3.355 116 1HD PRO 17 1HD PRO 17 -3.746 10.332 -1.337 117 2HD PRO 17 2HD PRO 17 -3.578 9.938 -3.066 118 H HIS 18 H HIS 18 -1.626 9.121 0.384 119 HA HIS 18 HA HIS 18 0.778 9.770 1.929 120 1HB HIS 18 1HB HIS 18 -2.040 9.582 2.263 121 2HB HIS 18 2HB HIS 18 -1.275 8.562 3.481 122 HD1 HIS 18 1HD HIS 18 -0.190 12.155 2.132 123 HD2 HIS 18 2HD HIS 18 -1.010 9.930 5.567 124 HE1 HIS 18 1HE HIS 18 -0.259 12.217 6.358 125 HE2 HIS 18 2HE HIS 18 -0.257 12.216 6.358 126 H LEU 19 H LEU 19 0.267 7.225 0.081 127 HA LEU 19 HA LEU 19 1.654 5.354 1.946 128 1HB LEU 19 1HB LEU 19 -0.743 4.630 0.226 129 2HB LEU 19 2HB LEU 19 0.072 3.589 1.392 130 HG LEU 19 HG LEU 19 -0.512 5.634 3.026 131 1HD1 LEU 19 1HD1 LEU 19 -1.812 7.141 1.941 132 2HD1 LEU 19 2HD1 LEU 19 -2.140 6.026 0.615 133 3HD1 LEU 19 3HD1 LEU 19 -3.096 5.941 2.095 134 1HD2 LEU 19 1HD2 LEU 19 -1.963 4.145 3.982 135 2HD2 LEU 19 2HD2 LEU 19 -1.335 3.055 2.745 136 3HD2 LEU 19 3HD2 LEU 19 -2.858 3.903 2.481 137 H ALA 20 H ALA 20 2.196 3.273 0.485 138 HA ALA 20 HA ALA 20 3.051 4.195 -2.236 139 1HB ALA 20 1HB ALA 20 4.999 4.334 -0.872 140 2HB ALA 20 2HB ALA 20 4.589 2.856 -0.001 141 3HB ALA 20 3HB ALA 20 5.139 2.769 -1.674 142 H CYS 21 H CYS 21 3.673 2.166 -3.593 143 HA CYS 21 HA CYS 21 1.603 0.084 -3.081 144 1HB CYS 21 1HB CYS 21 1.992 1.551 -5.239 145 2HB CYS 21 2HB CYS 21 3.242 0.358 -5.584 146 H LYS 22 H LYS 22 3.486 -0.507 -1.344 147 HA LYS 22 HA LYS 22 4.940 -2.796 -2.580 148 1HB LYS 22 1HB LYS 22 7.022 -2.114 -1.587 149 2HB LYS 22 2HB LYS 22 6.373 -0.691 -2.399 150 1HG LYS 22 1HG LYS 22 5.351 -0.025 -0.166 151 2HG LYS 22 2HG LYS 22 6.318 -1.309 0.562 152 1HD LYS 22 1HD LYS 22 8.071 0.094 0.636 153 2HD LYS 22 2HD LYS 22 8.061 0.151 -1.126 154 1HE LYS 22 1HE LYS 22 6.818 2.132 -1.189 155 2HE LYS 22 2HE LYS 22 6.127 1.864 0.424 156 1HZ LYS 22 1HZ LYS 22 8.933 2.564 -0.248 157 2HZ LYS 22 2HZ LYS 22 8.455 2.016 1.288 158 3HZ LYS 22 3HZ LYS 22 7.835 3.474 0.673 159 H SER 23 H SER 23 3.999 -4.479 -1.476 160 HA SER 23 HA SER 23 3.314 -4.114 1.400 161 1HB SER 23 1HB SER 23 2.495 -6.638 0.407 162 2HB SER 23 2HB SER 23 1.485 -5.228 0.703 163 HG SER 23 HG SER 23 2.029 -4.520 -1.414 164 H LYS 24 H LYS 24 3.717 -6.108 2.798 165 HA LYS 24 HA LYS 24 6.411 -7.281 2.179 166 1HB LYS 24 1HB LYS 24 6.743 -7.259 4.586 167 2HB LYS 24 2HB LYS 24 6.155 -5.666 4.110 168 1HG LYS 24 1HG LYS 24 4.361 -5.895 5.446 169 2HG LYS 24 2HG LYS 24 3.903 -7.379 4.610 170 1HD LYS 24 1HD LYS 24 6.033 -8.217 6.141 171 2HD LYS 24 2HD LYS 24 5.261 -7.030 7.195 172 1HE LYS 24 1HE LYS 24 3.466 -8.970 5.796 173 2HE LYS 24 2HE LYS 24 4.434 -9.578 7.154 174 1HZ LYS 24 1HZ LYS 24 2.410 -7.445 7.125 175 2HZ LYS 24 2HZ LYS 24 3.688 -7.351 8.240 176 3HZ LYS 24 3HZ LYS 24 2.641 -8.689 8.255 177 H TRP 25 H TRP 25 3.651 -8.281 1.462 178 HA TRP 25 HA TRP 25 4.036 -11.058 2.041 179 1HB TRP 25 1HB TRP 25 3.432 -10.754 4.257 180 2HB TRP 25 2HB TRP 25 2.383 -9.393 3.901 181 HD1 TRP 25 HD TRP 25 -0.001 -10.046 4.499 182 HE1 TRP 25 1HE TRP 25 -1.494 -12.117 4.152 183 HE3 TRP 25 3HE TRP 25 3.358 -13.202 2.295 184 HZ2 TRP 25 2HZ TRP 25 -1.294 -14.761 3.085 185 HZ3 TRP 25 3HZ TRP 25 2.679 -15.489 1.626 186 HH2 TRP 25 HH TRP 25 0.360 -16.272 2.016 187 HA PRO 26 HA PRO 26 -0.394 -10.405 0.104 188 1HB PRO 26 1HB PRO 26 -0.623 -7.583 -0.422 189 2HB PRO 26 2HB PRO 26 -1.647 -8.579 0.617 190 1HG PRO 26 1HG PRO 26 0.349 -6.633 1.394 191 2HG PRO 26 2HG PRO 26 -0.773 -7.529 2.422 192 1HD PRO 26 1HD PRO 26 2.037 -7.906 2.255 193 2HD PRO 26 2HD PRO 26 0.868 -8.951 3.094 194 H ARG 27 H ARG 27 2.285 -8.217 -0.585 195 HA ARG 27 HA ARG 27 3.445 -7.745 -2.590 196 1HB ARG 27 1HB ARG 27 2.396 -10.506 -3.280 197 2HB ARG 27 2HB ARG 27 3.879 -9.755 -3.870 198 1HG ARG 27 1HG ARG 27 3.597 -9.911 -0.918 199 2HG ARG 27 2HG ARG 27 3.822 -11.446 -1.757 200 1HD ARG 27 1HD ARG 27 6.040 -10.680 -1.296 201 2HD ARG 27 2HD ARG 27 5.772 -10.246 -2.996 202 HE ARG 27 HE ARG 27 4.844 -8.161 -1.208 203 1HH1 ARG 27 1HH2 ARG 27 7.854 -9.615 -1.754 204 2HH1 ARG 27 2HH2 ARG 27 8.674 -8.143 -2.154 205 1HH2 ARG 27 1HH1 ARG 27 5.785 -6.223 -2.140 206 2HH2 ARG 27 2HH1 ARG 27 7.500 -6.221 -2.373 207 H ASN 28 H ASN 28 1.038 -6.494 -2.652 208 HA ASN 28 HA ASN 28 0.473 -6.009 -5.357 209 1HB ASN 28 1HB ASN 28 -0.531 -8.534 -4.387 210 2HB ASN 28 2HB ASN 28 -1.892 -7.491 -4.800 211 1HD2 ASN 28 1HD2 ASN 28 -2.522 -7.897 -6.919 212 2HD2 ASN 28 2HD2 ASN 28 -1.463 -8.173 -8.216 213 H ILE 29 H ILE 29 0.512 -4.651 -2.768 214 HA ILE 29 HA ILE 29 -2.175 -3.377 -2.922 215 HB ILE 29 HB ILE 29 -2.576 -3.658 -0.598 216 1HG1 ILE 29 1HG1 ILE 29 -0.747 -5.079 0.687 217 2HG1 ILE 29 2HG1 ILE 29 0.331 -4.493 -0.577 218 1HG2 ILE 29 1HG2 ILE 29 -2.570 -6.129 -0.383 219 2HG2 ILE 29 2HG2 ILE 29 -1.394 -6.249 -1.691 220 3HG2 ILE 29 3HG2 ILE 29 -3.022 -5.661 -2.024 221 1HD1 ILE 29 1HD1 ILE 29 -0.175 -3.142 1.735 222 2HD1 ILE 29 2HD1 ILE 29 0.338 -2.367 0.237 223 3HD1 ILE 29 3HD1 ILE 29 -1.371 -2.419 0.663 224 H CYS 30 H CYS 30 -2.083 -1.587 -1.022 225 HA CYS 30 HA CYS 30 0.442 -0.050 -1.452 226 1HB CYS 30 1HB CYS 30 -2.216 0.442 -2.160 227 2HB CYS 30 2HB CYS 30 -1.960 1.439 -0.726 228 H VAL 31 H VAL 31 1.569 0.160 0.461 229 HA VAL 31 HA VAL 31 0.052 -0.092 3.029 230 HB VAL 31 HB VAL 31 2.417 -0.482 3.906 231 1HG1 VAL 31 1HG1 VAL 31 2.359 -2.761 3.306 232 2HG1 VAL 31 2HG1 VAL 31 1.672 -2.417 1.719 233 3HG1 VAL 31 3HG1 VAL 31 0.681 -2.244 3.166 234 1HG2 VAL 31 1HG2 VAL 31 3.452 0.665 1.874 235 2HG2 VAL 31 2HG2 VAL 31 3.063 -0.796 0.966 236 3HG2 VAL 31 3HG2 VAL 31 4.175 -0.877 2.331 237 H TRP 32 H TRP 32 0.021 1.566 4.471 238 HA TRP 32 HA TRP 32 0.445 4.246 3.858 239 1HB TRP 32 1HB TRP 32 -0.679 3.998 5.831 240 2HB TRP 32 2HB TRP 32 0.158 2.497 6.207 241 HD1 TRP 32 HD TRP 32 2.114 2.589 7.877 242 HE1 TRP 32 1HE TRP 32 3.227 4.465 9.249 243 HE3 TRP 32 3HE TRP 32 -0.042 6.670 5.695 244 HZ2 TRP 32 2HZ TRP 32 3.205 7.325 9.402 245 HZ3 TRP 32 3HZ TRP 32 0.520 8.956 6.470 246 HH2 TRP 32 HH TRP 32 2.140 9.288 8.320 247 H ASP 33 H ASP 33 2.228 5.673 4.055 248 HA ASP 33 HA ASP 33 4.894 4.434 3.924 249 1HB ASP 33 1HB ASP 33 3.644 7.135 3.514 250 2HB ASP 33 2HB ASP 33 5.394 7.029 3.722 251 HD2 ASP 33 HD2 ASP 33 5.148 4.706 0.820 252 H GLY 34 H GLY 34 5.701 3.841 5.929 253 1HA GLY 34 1HA GLY 34 5.579 5.904 8.095 254 2HA GLY 34 2HA GLY 34 5.508 4.173 8.429 255 H SER 35 H SER 35 7.622 6.399 6.585 256 HA SER 35 HA SER 35 9.952 4.724 7.057 257 1HB SER 35 1HB SER 35 11.089 6.607 5.898 258 2HB SER 35 2HB SER 35 9.632 6.109 5.044 259 HG SER 35 HG SER 35 8.606 7.892 5.731 260 H VAL 36 H VAL 36 9.838 4.669 9.458 261 HA VAL 36 HA VAL 36 9.892 6.853 11.213 262 HB VAL 36 HB VAL 36 11.122 5.248 12.688 263 1HG1 VAL 36 1HG1 VAL 36 8.744 4.970 12.575 264 2HG1 VAL 36 2HG1 VAL 36 9.437 3.357 12.411 265 3HG1 VAL 36 3HG1 VAL 36 8.845 4.210 10.986 266 1HG2 VAL 36 1HG2 VAL 36 12.414 3.622 11.808 267 2HG2 VAL 36 2HG2 VAL 36 12.108 4.325 10.217 268 3HG2 VAL 36 3HG2 VAL 36 11.077 3.029 10.824 Start of MODEL 2 1 1H ASP 1 1HT ASP 1 -11.569 7.780 -5.230 2 2H ASP 1 2HT ASP 1 -12.567 6.620 -5.969 3 3H ASP 1 3HT ASP 1 -10.881 6.399 -5.936 4 HA ASP 1 HA ASP 1 -12.363 6.640 -3.397 5 1HB ASP 1 1HB ASP 1 -12.188 4.301 -5.312 6 2HB ASP 1 2HB ASP 1 -12.564 4.093 -3.600 7 HD2 ASP 1 HD2 ASP 1 -15.379 6.410 -4.582 8 H CYS 2 H CYS 2 -10.205 7.490 -2.776 9 HA CYS 2 HA CYS 2 -7.703 6.304 -3.152 10 1HB CYS 2 1HB CYS 2 -9.028 8.110 -1.315 11 2HB CYS 2 2HB CYS 2 -7.842 7.126 -0.458 12 H VAL 3 H VAL 3 -6.446 4.985 -1.540 13 HA VAL 3 HA VAL 3 -8.160 2.922 -0.200 14 HB VAL 3 HB VAL 3 -5.482 2.426 -1.513 15 1HG1 VAL 3 1HG1 VAL 3 -6.491 0.781 0.123 16 2HG1 VAL 3 2HG1 VAL 3 -6.196 0.125 -1.486 17 3HG1 VAL 3 3HG1 VAL 3 -7.830 0.582 -1.007 18 1HG2 VAL 3 1HG2 VAL 3 -8.074 2.978 -2.764 19 2HG2 VAL 3 2HG2 VAL 3 -7.435 1.397 -3.210 20 3HG2 VAL 3 3HG2 VAL 3 -6.481 2.848 -3.507 21 H ARG 4 H ARG 4 -7.232 2.042 1.749 22 HA ARG 4 HA ARG 4 -5.202 3.833 3.009 23 1HB ARG 4 1HB ARG 4 -6.206 3.064 5.086 24 2HB ARG 4 2HB ARG 4 -7.502 3.517 3.977 25 1HG ARG 4 1HG ARG 4 -6.855 0.787 3.476 26 2HG ARG 4 2HG ARG 4 -7.046 0.979 5.218 27 1HD ARG 4 1HD ARG 4 -9.275 1.697 5.028 28 2HD ARG 4 2HD ARG 4 -9.068 2.193 3.336 29 HE ARG 4 HE ARG 4 -8.885 -0.232 2.758 30 1HH1 ARG 4 1HH2 ARG 4 -11.352 0.740 4.640 31 2HH1 ARG 4 2HH2 ARG 4 -11.638 -0.768 5.439 32 1HH2 ARG 4 1HH1 ARG 4 -8.700 -2.224 4.308 33 2HH2 ARG 4 2HH1 ARG 4 -10.135 -2.447 5.250 34 H PHE 5 H PHE 5 -4.320 2.229 5.029 35 HA PHE 5 HA PHE 5 -2.128 0.846 4.089 36 1HB PHE 5 1HB PHE 5 -3.308 1.392 6.492 37 2HB PHE 5 2HB PHE 5 -3.468 -0.363 6.428 38 HD1 PHE 5 1HD PHE 5 -1.564 1.714 8.065 39 HD2 PHE 5 2HD PHE 5 -1.046 -1.071 4.839 40 HE1 PHE 5 1HE PHE 5 0.834 1.476 8.655 41 HE2 PHE 5 2HE PHE 5 1.349 -1.309 5.427 42 HZ PHE 5 HZ PHE 5 2.289 -0.036 7.334 43 H TRP 6 H TRP 6 -1.762 -1.122 3.131 44 HA TRP 6 HA TRP 6 -2.204 -3.217 2.146 45 1HB TRP 6 1HB TRP 6 -4.224 -3.407 4.401 46 2HB TRP 6 2HB TRP 6 -3.343 -4.731 3.635 47 HD1 TRP 6 HD TRP 6 -3.181 -2.480 6.530 48 HE1 TRP 6 1HE TRP 6 -0.843 -2.543 7.618 49 HE3 TRP 6 3HE TRP 6 -0.566 -4.914 2.879 50 HZ2 TRP 6 2HZ TRP 6 1.781 -3.498 7.026 51 HZ3 TRP 6 3HZ TRP 6 1.848 -5.389 3.169 52 HH2 TRP 6 HH TRP 6 3.027 -4.685 5.235 53 H GLY 7 H GLY 7 -3.132 -2.210 0.299 54 1HA GLY 7 1HA GLY 7 -5.961 -2.922 -0.100 55 2HA GLY 7 2HA GLY 7 -5.522 -1.234 -0.390 56 H LYS 8 H LYS 8 -5.970 -4.056 -1.961 57 HA LYS 8 HA LYS 8 -3.957 -4.754 -3.638 58 1HB LYS 8 1HB LYS 8 -6.783 -4.724 -3.673 59 2HB LYS 8 2HB LYS 8 -6.271 -4.124 -5.251 60 1HG LYS 8 1HG LYS 8 -5.298 -6.113 -5.847 61 2HG LYS 8 2HG LYS 8 -4.815 -6.493 -4.193 62 1HD LYS 8 1HD LYS 8 -7.616 -6.486 -4.129 63 2HD LYS 8 2HD LYS 8 -7.203 -7.305 -5.637 64 1HE LYS 8 1HE LYS 8 -5.382 -8.408 -3.885 65 2HE LYS 8 2HE LYS 8 -6.822 -8.214 -2.863 66 1HZ LYS 8 1HZ LYS 8 -8.034 -9.073 -4.979 67 2HZ LYS 8 2HZ LYS 8 -7.290 -10.184 -3.930 68 3HZ LYS 8 3HZ LYS 8 -6.517 -9.724 -5.372 69 H CYS 9 H CYS 9 -2.483 -3.623 -4.786 70 HA CYS 9 HA CYS 9 -3.291 -1.252 -6.369 71 1HB CYS 9 1HB CYS 9 -2.742 -0.229 -4.287 72 2HB CYS 9 2HB CYS 9 -1.393 -1.330 -4.016 73 H SER 10 H SER 10 -1.546 -0.664 -7.919 74 HA SER 10 HA SER 10 0.449 -2.872 -8.328 75 1HB SER 10 1HB SER 10 -1.059 -3.272 -10.042 76 2HB SER 10 2HB SER 10 -1.587 -1.594 -10.104 77 HG SER 10 HG SER 10 0.059 -2.729 -11.728 78 H GLN 11 H GLN 11 0.014 -0.045 -10.368 79 HA GLN 11 HA GLN 11 2.262 1.403 -9.101 80 1HB GLN 11 1HB GLN 11 3.680 1.212 -11.051 81 2HB GLN 11 2HB GLN 11 3.165 -0.420 -10.626 82 1HG GLN 11 1HG GLN 11 1.464 -0.405 -12.344 83 2HG GLN 11 2HG GLN 11 1.756 1.302 -12.682 84 1HE2 GLN 11 1HE2 GLN 11 2.608 1.190 -14.803 85 2HE2 GLN 11 2HE2 GLN 11 3.995 0.302 -15.217 86 H THR 12 H THR 12 -0.592 1.953 -9.672 87 HA THR 12 HA THR 12 -0.210 4.378 -11.386 88 HB THR 12 HB THR 12 -1.260 2.476 -12.626 89 HG1 THR 12 1HG THR 12 -2.064 4.227 -13.482 90 1HG2 THR 12 1HG2 THR 12 -2.926 1.236 -11.743 91 2HG2 THR 12 2HG2 THR 12 -3.815 2.667 -11.224 92 3HG2 THR 12 3HG2 THR 12 -2.533 2.008 -10.207 93 H SER 13 H SER 13 -0.051 4.899 -8.812 94 HA SER 13 HA SER 13 -1.048 6.189 -7.100 95 1HB SER 13 1HB SER 13 -2.600 6.546 -9.521 96 2HB SER 13 2HB SER 13 -3.645 6.635 -8.107 97 HG SER 13 HG SER 13 -2.064 8.127 -7.238 98 H ASP 14 H ASP 14 -4.121 4.838 -8.227 99 HA ASP 14 HA ASP 14 -5.628 3.366 -7.164 100 1HB ASP 14 1HB ASP 14 -2.866 2.371 -6.594 101 2HB ASP 14 2HB ASP 14 -4.196 1.636 -5.696 102 HD2 ASP 14 HD2 ASP 14 -3.686 0.458 -9.306 103 H CYS 15 H CYS 15 -3.383 3.041 -4.496 104 HA CYS 15 HA CYS 15 -5.303 3.910 -2.543 105 1HB CYS 15 1HB CYS 15 -3.296 3.740 -1.048 106 2HB CYS 15 2HB CYS 15 -3.505 2.328 -2.082 107 H CYS 16 H CYS 16 -4.332 5.692 -0.856 108 HA CYS 16 HA CYS 16 -4.365 8.212 -2.346 109 1HB CYS 16 1HB CYS 16 -4.825 7.226 0.313 110 2HB CYS 16 2HB CYS 16 -3.715 8.594 0.376 111 HA PRO 17 HA PRO 17 -0.102 9.106 -2.779 112 1HB PRO 17 1HB PRO 17 -0.286 11.729 -1.600 113 2HB PRO 17 2HB PRO 17 -0.247 11.309 -3.319 114 1HG PRO 17 1HG PRO 17 -2.484 12.249 -1.775 115 2HG PRO 17 2HG PRO 17 -2.437 11.858 -3.496 116 1HD PRO 17 1HD PRO 17 -3.740 10.384 -1.403 117 2HD PRO 17 2HD PRO 17 -3.622 9.945 -3.126 118 H HIS 18 H HIS 18 -1.637 9.166 0.293 119 HA HIS 18 HA HIS 18 0.809 9.774 1.805 120 1HB HIS 18 1HB HIS 18 -2.015 9.739 2.163 121 2HB HIS 18 2HB HIS 18 -1.291 8.723 3.407 122 HD1 HIS 18 1HD HIS 18 -0.119 12.244 1.943 123 HD2 HIS 18 2HD HIS 18 -0.874 10.107 5.448 124 HE1 HIS 18 1HE HIS 18 -0.032 12.388 6.167 125 HE2 HIS 18 2HE HIS 18 -0.033 12.388 6.167 126 H LEU 19 H LEU 19 0.241 7.235 0.020 127 HA LEU 19 HA LEU 19 1.407 5.313 1.987 128 1HB LEU 19 1HB LEU 19 -0.956 4.867 0.131 129 2HB LEU 19 2HB LEU 19 -0.187 3.604 1.095 130 HG LEU 19 HG LEU 19 -0.683 5.672 2.914 131 1HD1 LEU 19 1HD1 LEU 19 -3.322 5.164 1.641 132 2HD1 LEU 19 2HD1 LEU 19 -2.745 6.593 2.499 133 3HD1 LEU 19 3HD1 LEU 19 -2.265 6.316 0.824 134 1HD2 LEU 19 1HD2 LEU 19 -2.640 3.431 2.536 135 2HD2 LEU 19 2HD2 LEU 19 -1.905 4.031 4.022 136 3HD2 LEU 19 3HD2 LEU 19 -0.963 3.038 2.910 137 H ALA 20 H ALA 20 2.103 3.250 0.646 138 HA ALA 20 HA ALA 20 3.174 4.123 -2.019 139 1HB ALA 20 1HB ALA 20 4.628 3.885 0.256 140 2HB ALA 20 2HB ALA 20 4.714 2.222 -0.323 141 3HB ALA 20 3HB ALA 20 5.297 3.539 -1.340 142 H CYS 21 H CYS 21 3.492 2.315 -3.530 143 HA CYS 21 HA CYS 21 1.597 0.081 -3.003 144 1HB CYS 21 1HB CYS 21 1.720 1.674 -5.078 145 2HB CYS 21 2HB CYS 21 3.056 0.637 -5.578 146 H LYS 22 H LYS 22 3.187 -0.950 -1.495 147 HA LYS 22 HA LYS 22 4.837 -2.921 -2.913 148 1HB LYS 22 1HB LYS 22 6.874 -2.158 -1.527 149 2HB LYS 22 2HB LYS 22 6.418 -1.128 -2.884 150 1HG LYS 22 1HG LYS 22 5.684 0.569 -1.530 151 2HG LYS 22 2HG LYS 22 5.111 -0.537 -0.280 152 1HD LYS 22 1HD LYS 22 7.001 0.564 0.669 153 2HD LYS 22 2HD LYS 22 7.573 -1.038 0.202 154 1HE LYS 22 1HE LYS 22 9.242 0.461 -0.618 155 2HE LYS 22 2HE LYS 22 8.253 0.086 -2.044 156 1HZ LYS 22 1HZ LYS 22 7.600 2.338 -0.241 157 2HZ LYS 22 2HZ LYS 22 7.050 2.061 -1.823 158 3HZ LYS 22 3HZ LYS 22 8.658 2.533 -1.552 159 H SER 23 H SER 23 3.601 -4.512 -1.807 160 HA SER 23 HA SER 23 3.325 -4.337 1.127 161 1HB SER 23 1HB SER 23 1.420 -5.403 0.588 162 2HB SER 23 2HB SER 23 1.929 -5.430 -1.096 163 HG SER 23 HG SER 23 2.669 -7.427 -0.856 164 H LYS 24 H LYS 24 3.415 -6.839 1.990 165 HA LYS 24 HA LYS 24 5.980 -8.125 1.200 166 1HB LYS 24 1HB LYS 24 6.395 -8.143 3.804 167 2HB LYS 24 2HB LYS 24 6.780 -6.687 2.889 168 1HG LYS 24 1HG LYS 24 4.807 -5.581 3.593 169 2HG LYS 24 2HG LYS 24 4.054 -7.085 4.127 170 1HD LYS 24 1HD LYS 24 6.480 -6.871 5.564 171 2HD LYS 24 2HD LYS 24 5.730 -5.276 5.626 172 1HE LYS 24 1HE LYS 24 3.541 -6.789 6.103 173 2HE LYS 24 2HE LYS 24 4.789 -7.847 6.795 174 1HZ LYS 24 1HZ LYS 24 5.701 -5.790 7.881 175 2HZ LYS 24 2HZ LYS 24 4.209 -6.325 8.490 176 3HZ LYS 24 3HZ LYS 24 4.271 -4.997 7.436 177 H TRP 25 H TRP 25 3.046 -8.735 1.101 178 HA TRP 25 HA TRP 25 3.058 -11.479 1.777 179 1HB TRP 25 1HB TRP 25 3.192 -11.025 4.059 180 2HB TRP 25 2HB TRP 25 2.253 -9.544 3.928 181 HD1 TRP 25 HD TRP 25 0.384 -10.165 5.642 182 HE1 TRP 25 1HE TRP 25 -1.504 -11.920 5.650 183 HE3 TRP 25 3HE TRP 25 1.851 -13.056 1.696 184 HZ2 TRP 25 2HZ TRP 25 -2.291 -14.245 4.176 185 HZ3 TRP 25 3HZ TRP 25 0.515 -15.032 1.020 186 HH2 TRP 25 HH TRP 25 -1.552 -15.628 2.252 187 HA PRO 26 HA PRO 26 -1.581 -9.979 1.202 188 1HB PRO 26 1HB PRO 26 -1.374 -7.229 0.368 189 2HB PRO 26 2HB PRO 26 -2.213 -7.877 1.783 190 1HG PRO 26 1HG PRO 26 0.306 -6.434 1.677 191 2HG PRO 26 2HG PRO 26 -0.635 -6.910 3.091 192 1HD PRO 26 1HD PRO 26 1.837 -8.006 2.297 193 2HD PRO 26 2HD PRO 26 0.728 -8.694 3.507 194 H ARG 27 H ARG 27 1.281 -9.011 -0.484 195 HA ARG 27 HA ARG 27 1.915 -9.216 -2.735 196 1HB ARG 27 1HB ARG 27 -0.367 -11.075 -2.293 197 2HB ARG 27 2HB ARG 27 0.089 -10.763 -3.968 198 1HG ARG 27 1HG ARG 27 2.093 -11.531 -1.835 199 2HG ARG 27 2HG ARG 27 1.289 -12.714 -2.866 200 1HD ARG 27 1HD ARG 27 2.906 -10.366 -3.919 201 2HD ARG 27 2HD ARG 27 3.518 -12.028 -3.779 202 HE ARG 27 HE ARG 27 1.115 -11.324 -5.427 203 1HH1 ARG 27 1HH2 ARG 27 2.307 -14.144 -4.521 204 2HH1 ARG 27 2HH2 ARG 27 2.939 -14.658 -6.049 205 1HH2 ARG 27 1HH1 ARG 27 2.657 -11.531 -7.520 206 2HH2 ARG 27 2HH1 ARG 27 3.137 -13.180 -7.748 207 H ASN 28 H ASN 28 1.718 -7.217 -3.668 208 HA ASN 28 HA ASN 28 0.855 -5.633 -5.184 209 1HB ASN 28 1HB ASN 28 -0.358 -8.089 -5.730 210 2HB ASN 28 2HB ASN 28 -1.693 -6.940 -5.666 211 1HD2 ASN 28 1HD2 ASN 28 1.184 -7.868 -7.463 212 2HD2 ASN 28 2HD2 ASN 28 0.981 -6.757 -8.729 213 H ILE 29 H ILE 29 0.579 -4.346 -3.088 214 HA ILE 29 HA ILE 29 -2.164 -3.293 -3.000 215 HB ILE 29 HB ILE 29 -2.535 -3.680 -0.675 216 1HG1 ILE 29 1HG1 ILE 29 -0.695 -5.221 0.468 217 2HG1 ILE 29 2HG1 ILE 29 0.350 -4.506 -0.758 218 1HG2 ILE 29 1HG2 ILE 29 -1.447 -6.257 -1.866 219 2HG2 ILE 29 2HG2 ILE 29 -3.034 -5.580 -2.231 220 3HG2 ILE 29 3HG2 ILE 29 -2.662 -6.118 -0.595 221 1HD1 ILE 29 1HD1 ILE 29 -0.249 -3.361 1.687 222 2HD1 ILE 29 2HD1 ILE 29 0.390 -2.500 0.287 223 3HD1 ILE 29 3HD1 ILE 29 -1.344 -2.533 0.588 224 H CYS 30 H CYS 30 -2.070 -1.581 -0.991 225 HA CYS 30 HA CYS 30 0.479 -0.070 -1.376 226 1HB CYS 30 1HB CYS 30 -1.835 0.646 -2.369 227 2HB CYS 30 2HB CYS 30 -2.191 1.140 -0.713 228 H VAL 31 H VAL 31 1.627 -0.023 0.524 229 HA VAL 31 HA VAL 31 0.132 -0.198 3.105 230 HB VAL 31 HB VAL 31 2.393 -0.773 3.989 231 1HG1 VAL 31 1HG1 VAL 31 1.796 -2.421 1.530 232 2HG1 VAL 31 2HG1 VAL 31 0.763 -2.459 2.959 233 3HG1 VAL 31 3HG1 VAL 31 2.448 -2.966 3.075 234 1HG2 VAL 31 1HG2 VAL 31 4.226 -0.245 2.803 235 2HG2 VAL 31 2HG2 VAL 31 3.195 0.428 1.542 236 3HG2 VAL 31 3HG2 VAL 31 3.686 -1.264 1.471 237 H TRP 32 H TRP 32 0.019 1.580 4.384 238 HA TRP 32 HA TRP 32 0.582 4.190 3.728 239 1HB TRP 32 1HB TRP 32 -0.543 4.036 5.712 240 2HB TRP 32 2HB TRP 32 0.271 2.535 6.144 241 HD1 TRP 32 HD TRP 32 2.345 2.663 7.694 242 HE1 TRP 32 1HE TRP 32 3.492 4.571 8.987 243 HE3 TRP 32 3HE TRP 32 0.010 6.684 5.579 244 HZ2 TRP 32 2HZ TRP 32 3.429 7.431 9.110 245 HZ3 TRP 32 3HZ TRP 32 0.571 8.986 6.303 246 HH2 TRP 32 HH TRP 32 2.276 9.365 8.066 247 H ASP 33 H ASP 33 2.408 5.564 3.835 248 HA ASP 33 HA ASP 33 5.002 4.461 3.418 249 1HB ASP 33 1HB ASP 33 4.044 6.750 2.816 250 2HB ASP 33 2HB ASP 33 4.330 7.211 4.496 251 HD2 ASP 33 HD2 ASP 33 7.623 6.304 2.486 252 H GLY 34 H GLY 34 6.550 3.785 4.871 253 1HA GLY 34 1HA GLY 34 6.187 4.554 7.739 254 2HA GLY 34 2HA GLY 34 6.576 2.894 7.282 255 H SER 35 H SER 35 7.868 5.979 6.033 256 HA SER 35 HA SER 35 10.603 4.906 6.343 257 1HB SER 35 1HB SER 35 11.162 6.959 5.060 258 2HB SER 35 2HB SER 35 9.860 6.057 4.286 259 HG SER 35 HG SER 35 8.512 7.623 4.739 260 H VAL 36 H VAL 36 10.071 5.017 8.845 261 HA VAL 36 HA VAL 36 10.667 7.765 9.884 262 HB VAL 36 HB VAL 36 9.369 5.299 11.081 263 1HG1 VAL 36 1HG1 VAL 36 8.975 7.465 12.800 264 2HG1 VAL 36 2HG1 VAL 36 10.678 7.567 12.356 265 3HG1 VAL 36 3HG1 VAL 36 10.044 6.092 13.083 266 1HG2 VAL 36 1HG2 VAL 36 7.474 7.038 11.323 267 2HG2 VAL 36 2HG2 VAL 36 7.806 6.432 9.702 268 3HG2 VAL 36 3HG2 VAL 36 8.401 8.019 10.190 Start of MODEL 3 1 1H ASP 1 1HT ASP 1 -11.154 7.567 -6.962 2 2H ASP 1 2HT ASP 1 -9.771 6.670 -7.369 3 3H ASP 1 3HT ASP 1 -9.669 7.919 -6.224 4 HA ASP 1 HA ASP 1 -11.297 6.607 -4.824 5 1HB ASP 1 1HB ASP 1 -10.420 4.474 -6.795 6 2HB ASP 1 2HB ASP 1 -11.590 4.294 -5.489 7 HD2 ASP 1 HD2 ASP 1 -13.813 6.452 -7.348 8 H CYS 2 H CYS 2 -9.552 7.228 -3.426 9 HA CYS 2 HA CYS 2 -6.921 5.983 -3.623 10 1HB CYS 2 1HB CYS 2 -6.545 7.886 -2.467 11 2HB CYS 2 2HB CYS 2 -8.272 8.138 -2.273 12 H VAL 3 H VAL 3 -6.089 4.901 -1.478 13 HA VAL 3 HA VAL 3 -8.157 3.066 -0.342 14 HB VAL 3 HB VAL 3 -5.439 2.246 -1.409 15 1HG1 VAL 3 1HG1 VAL 3 -7.775 0.862 -0.153 16 2HG1 VAL 3 2HG1 VAL 3 -6.050 0.549 0.042 17 3HG1 VAL 3 3HG1 VAL 3 -6.887 0.005 -1.411 18 1HG2 VAL 3 1HG2 VAL 3 -6.766 1.252 -3.300 19 2HG2 VAL 3 2HG2 VAL 3 -6.790 3.014 -3.283 20 3HG2 VAL 3 3HG2 VAL 3 -8.184 2.108 -2.697 21 H ARG 4 H ARG 4 -7.088 1.799 1.554 22 HA ARG 4 HA ARG 4 -5.278 3.674 3.034 23 1HB ARG 4 1HB ARG 4 -6.389 2.400 5.030 24 2HB ARG 4 2HB ARG 4 -7.334 3.611 4.169 25 1HG ARG 4 1HG ARG 4 -8.586 1.479 4.554 26 2HG ARG 4 2HG ARG 4 -8.431 1.887 2.846 27 1HD ARG 4 1HD ARG 4 -6.617 0.298 2.564 28 2HD ARG 4 2HD ARG 4 -6.568 -0.017 4.310 29 HE ARG 4 HE ARG 4 -8.813 -0.790 2.499 30 1HH1 ARG 4 1HH2 ARG 4 -7.008 -2.723 4.031 31 2HH1 ARG 4 2HH2 ARG 4 -8.040 -3.164 5.350 32 1HH2 ARG 4 1HH1 ARG 4 -10.241 -0.529 4.856 33 2HH2 ARG 4 2HH1 ARG 4 -9.872 -1.922 5.816 34 H PHE 5 H PHE 5 -4.239 2.286 4.968 35 HA PHE 5 HA PHE 5 -2.103 0.819 4.120 36 1HB PHE 5 1HB PHE 5 -3.250 1.472 6.494 37 2HB PHE 5 2HB PHE 5 -3.482 -0.278 6.505 38 HD1 PHE 5 1HD PHE 5 -1.564 1.575 8.224 39 HD2 PHE 5 2HD PHE 5 -1.018 -0.933 4.781 40 HE1 PHE 5 1HE PHE 5 0.822 1.267 8.826 41 HE2 PHE 5 2HE PHE 5 1.367 -1.239 5.380 42 HZ PHE 5 HZ PHE 5 2.287 -0.140 7.403 43 H TRP 6 H TRP 6 -1.781 -1.098 3.093 44 HA TRP 6 HA TRP 6 -2.178 -3.249 2.219 45 1HB TRP 6 1HB TRP 6 -4.128 -3.380 4.539 46 2HB TRP 6 2HB TRP 6 -3.307 -4.737 3.763 47 HD1 TRP 6 HD TRP 6 -2.970 -2.451 6.608 48 HE1 TRP 6 1HE TRP 6 -0.582 -2.525 7.578 49 HE3 TRP 6 3HE TRP 6 -0.560 -4.951 2.861 50 HZ2 TRP 6 2HZ TRP 6 2.001 -3.515 6.869 51 HZ3 TRP 6 3HZ TRP 6 1.861 -5.448 3.037 52 HH2 TRP 6 HH TRP 6 3.144 -4.733 5.035 53 H GLY 7 H GLY 7 -3.205 -2.061 0.423 54 1HA GLY 7 1HA GLY 7 -5.997 -2.974 0.066 55 2HA GLY 7 2HA GLY 7 -5.649 -1.267 -0.216 56 H LYS 8 H LYS 8 -6.089 -4.007 -1.875 57 HA LYS 8 HA LYS 8 -4.077 -4.632 -3.592 58 1HB LYS 8 1HB LYS 8 -5.805 -5.003 -5.266 59 2HB LYS 8 2HB LYS 8 -6.479 -5.360 -3.677 60 1HG LYS 8 1HG LYS 8 -7.429 -3.047 -3.609 61 2HG LYS 8 2HG LYS 8 -6.849 -2.798 -5.256 62 1HD LYS 8 1HD LYS 8 -8.176 -4.859 -5.920 63 2HD LYS 8 2HD LYS 8 -8.911 -4.801 -4.317 64 1HE LYS 8 1HE LYS 8 -10.264 -3.061 -4.891 65 2HE LYS 8 2HE LYS 8 -8.938 -2.201 -5.697 66 1HZ LYS 8 1HZ LYS 8 -10.156 -2.828 -7.509 67 2HZ LYS 8 2HZ LYS 8 -10.751 -4.239 -6.773 68 3HZ LYS 8 3HZ LYS 8 -9.158 -4.190 -7.365 69 H CYS 9 H CYS 9 -2.626 -3.438 -4.730 70 HA CYS 9 HA CYS 9 -3.522 -0.907 -6.037 71 1HB CYS 9 1HB CYS 9 -2.617 -0.136 -3.988 72 2HB CYS 9 2HB CYS 9 -1.347 -1.357 -3.988 73 H SER 10 H SER 10 -3.035 -1.272 -8.169 74 HA SER 10 HA SER 10 -0.284 -1.931 -8.938 75 1HB SER 10 1HB SER 10 -0.651 -4.089 -9.690 76 2HB SER 10 2HB SER 10 -1.783 -4.054 -8.343 77 HG SER 10 HG SER 10 -2.669 -4.799 -10.382 78 H GLN 11 H GLN 11 -2.255 0.236 -9.371 79 HA GLN 11 HA GLN 11 -2.290 0.167 -12.365 80 1HB GLN 11 1HB GLN 11 -4.580 1.293 -12.102 81 2HB GLN 11 2HB GLN 11 -4.509 -0.418 -11.674 82 1HG GLN 11 1HG GLN 11 -4.452 0.063 -9.340 83 2HG GLN 11 2HG GLN 11 -4.114 1.770 -9.627 84 1HE2 GLN 11 1HE2 GLN 11 -6.506 -0.012 -11.538 85 2HE2 GLN 11 2HE2 GLN 11 -7.864 0.796 -10.916 86 H THR 12 H THR 12 -0.259 1.505 -11.242 87 HA THR 12 HA THR 12 0.735 3.639 -11.028 88 HB THR 12 HB THR 12 -1.445 5.092 -12.298 89 HG1 THR 12 1HG THR 12 -1.997 3.732 -13.796 90 1HG2 THR 12 1HG2 THR 12 1.115 4.230 -13.616 91 2HG2 THR 12 2HG2 THR 12 1.154 5.391 -12.289 92 3HG2 THR 12 3HG2 THR 12 0.251 5.762 -13.759 93 H SER 13 H SER 13 0.369 3.730 -8.696 94 HA SER 13 HA SER 13 -0.481 4.721 -6.727 95 1HB SER 13 1HB SER 13 0.108 6.786 -7.673 96 2HB SER 13 2HB SER 13 -1.060 6.628 -8.982 97 HG SER 13 HG SER 13 -2.509 7.516 -7.749 98 H ASP 14 H ASP 14 -2.064 3.072 -6.271 99 HA ASP 14 HA ASP 14 -4.830 3.570 -7.288 100 1HB ASP 14 1HB ASP 14 -3.830 1.343 -7.620 101 2HB ASP 14 2HB ASP 14 -3.530 1.210 -5.887 102 HD2 ASP 14 HD2 ASP 14 -7.066 1.005 -5.344 103 H CYS 15 H CYS 15 -2.880 3.333 -4.350 104 HA CYS 15 HA CYS 15 -5.215 3.679 -2.580 105 1HB CYS 15 1HB CYS 15 -3.484 3.488 -0.836 106 2HB CYS 15 2HB CYS 15 -3.295 2.209 -2.035 107 H CYS 16 H CYS 16 -4.152 5.369 -0.652 108 HA CYS 16 HA CYS 16 -4.628 7.995 -1.838 109 1HB CYS 16 1HB CYS 16 -4.488 6.690 0.750 110 2HB CYS 16 2HB CYS 16 -3.672 8.254 0.779 111 HA PRO 17 HA PRO 17 -0.521 9.345 -2.675 112 1HB PRO 17 1HB PRO 17 -0.849 11.865 -1.321 113 2HB PRO 17 2HB PRO 17 -0.949 11.544 -3.059 114 1HG PRO 17 1HG PRO 17 -3.093 12.170 -1.255 115 2HG PRO 17 2HG PRO 17 -3.193 11.844 -2.987 116 1HD PRO 17 1HD PRO 17 -4.080 10.160 -0.825 117 2HD PRO 17 2HD PRO 17 -4.153 9.822 -2.572 118 H HIS 18 H HIS 18 -1.762 9.094 0.512 119 HA HIS 18 HA HIS 18 0.774 9.811 1.829 120 1HB HIS 18 1HB HIS 18 -1.997 9.646 2.437 121 2HB HIS 18 2HB HIS 18 -1.134 8.597 3.563 122 HD1 HIS 18 1HD HIS 18 -0.205 12.230 2.191 123 HD2 HIS 18 2HD HIS 18 -0.588 9.892 5.626 124 HE1 HIS 18 1HE HIS 18 0.250 12.158 6.393 125 HE2 HIS 18 2HE HIS 18 0.251 12.156 6.392 126 H LEU 19 H LEU 19 0.182 7.305 0.011 127 HA LEU 19 HA LEU 19 1.594 5.389 1.814 128 1HB LEU 19 1HB LEU 19 -0.923 4.907 0.189 129 2HB LEU 19 2HB LEU 19 0.001 3.631 0.976 130 HG LEU 19 HG LEU 19 -0.371 5.555 2.973 131 1HD1 LEU 19 1HD1 LEU 19 -2.197 6.283 1.148 132 2HD1 LEU 19 2HD1 LEU 19 -3.107 4.992 1.930 133 3HD1 LEU 19 3HD1 LEU 19 -2.528 6.359 2.879 134 1HD2 LEU 19 1HD2 LEU 19 -2.381 3.437 2.971 135 2HD2 LEU 19 2HD2 LEU 19 -1.019 3.682 4.063 136 3HD2 LEU 19 3HD2 LEU 19 -0.783 2.826 2.539 137 H ALA 20 H ALA 20 2.257 3.401 0.390 138 HA ALA 20 HA ALA 20 2.999 4.293 -2.370 139 1HB ALA 20 1HB ALA 20 5.084 4.479 -1.455 140 2HB ALA 20 2HB ALA 20 4.626 3.559 -0.020 141 3HB ALA 20 3HB ALA 20 5.091 2.715 -1.496 142 H CYS 21 H CYS 21 3.387 2.422 -3.832 143 HA CYS 21 HA CYS 21 1.628 0.148 -3.133 144 1HB CYS 21 1HB CYS 21 1.862 1.633 -5.335 145 2HB CYS 21 2HB CYS 21 3.099 0.440 -5.727 146 H LYS 22 H LYS 22 2.862 -1.146 -1.726 147 HA LYS 22 HA LYS 22 4.711 -3.006 -2.870 148 1HB LYS 22 1HB LYS 22 6.749 -2.114 -1.625 149 2HB LYS 22 2HB LYS 22 6.225 -1.134 -2.994 150 1HG LYS 22 1HG LYS 22 4.846 0.218 -1.312 151 2HG LYS 22 2HG LYS 22 5.757 -0.614 -0.052 152 1HD LYS 22 1HD LYS 22 7.082 0.884 -2.325 153 2HD LYS 22 2HD LYS 22 6.722 1.623 -0.763 154 1HE LYS 22 1HE LYS 22 8.294 -0.957 -0.957 155 2HE LYS 22 2HE LYS 22 9.085 0.631 -1.026 156 1HZ LYS 22 1HZ LYS 22 7.747 1.192 1.015 157 2HZ LYS 22 2HZ LYS 22 8.992 0.060 1.247 158 3HZ LYS 22 3HZ LYS 22 7.378 -0.460 1.140 159 H SER 23 H SER 23 3.856 -4.664 -1.619 160 HA SER 23 HA SER 23 3.534 -4.194 1.313 161 1HB SER 23 1HB SER 23 2.489 -6.697 0.465 162 2HB SER 23 2HB SER 23 1.591 -5.257 0.931 163 HG SER 23 HG SER 23 2.537 -5.999 -1.637 164 H LYS 24 H LYS 24 4.035 -6.183 2.682 165 HA LYS 24 HA LYS 24 6.572 -7.468 1.731 166 1HB LYS 24 1HB LYS 24 5.636 -7.108 4.587 167 2HB LYS 24 2HB LYS 24 7.282 -7.366 4.007 168 1HG LYS 24 1HG LYS 24 6.425 -5.065 2.667 169 2HG LYS 24 2HG LYS 24 5.811 -4.872 4.310 170 1HD LYS 24 1HD LYS 24 8.682 -5.547 3.590 171 2HD LYS 24 2HD LYS 24 8.106 -3.952 4.076 172 1HE LYS 24 1HE LYS 24 7.127 -5.613 6.087 173 2HE LYS 24 2HE LYS 24 8.744 -6.267 5.750 174 1HZ LYS 24 1HZ LYS 24 8.036 -3.445 6.341 175 2HZ LYS 24 2HZ LYS 24 9.558 -3.928 5.764 176 3HZ LYS 24 3HZ LYS 24 9.007 -4.473 7.276 177 H TRP 25 H TRP 25 3.722 -8.325 1.355 178 HA TRP 25 HA TRP 25 4.056 -11.128 1.861 179 1HB TRP 25 1HB TRP 25 3.653 -10.834 4.115 180 2HB TRP 25 2HB TRP 25 2.646 -9.415 3.869 181 HD1 TRP 25 HD TRP 25 0.390 -10.085 4.892 182 HE1 TRP 25 1HE TRP 25 -1.263 -12.033 4.546 183 HE3 TRP 25 3HE TRP 25 3.159 -13.058 1.795 184 HZ2 TRP 25 2HZ TRP 25 -1.394 -14.523 3.144 185 HZ3 TRP 25 3HZ TRP 25 2.248 -15.209 0.971 186 HH2 TRP 25 HH TRP 25 -0.024 -15.944 1.640 187 HA PRO 26 HA PRO 26 -0.421 -10.238 0.185 188 1HB PRO 26 1HB PRO 26 -0.639 -7.390 -0.145 189 2HB PRO 26 2HB PRO 26 -1.609 -8.434 0.900 190 1HG PRO 26 1HG PRO 26 0.438 -6.545 1.663 191 2HG PRO 26 2HG PRO 26 -0.601 -7.518 2.709 192 1HD PRO 26 1HD PRO 26 2.200 -7.864 2.268 193 2HD PRO 26 2HD PRO 26 1.108 -8.928 3.185 194 H ARG 27 H ARG 27 2.525 -8.593 -0.468 195 HA ARG 27 HA ARG 27 3.422 -7.623 -2.466 196 1HB ARG 27 1HB ARG 27 3.721 -9.633 -4.042 197 2HB ARG 27 2HB ARG 27 4.298 -9.825 -2.388 198 1HG ARG 27 1HG ARG 27 2.663 -11.337 -1.853 199 2HG ARG 27 2HG ARG 27 1.471 -10.587 -2.909 200 1HD ARG 27 1HD ARG 27 3.257 -11.481 -4.761 201 2HD ARG 27 2HD ARG 27 3.421 -12.730 -3.510 202 HE ARG 27 HE ARG 27 0.649 -11.964 -4.137 203 1HH1 ARG 27 1HH1 ARG 27 2.108 -13.198 -6.552 204 2HH1 ARG 27 2HH1 ARG 27 1.668 -14.864 -6.371 205 1HH2 ARG 27 1HH2 ARG 27 0.596 -14.499 -3.093 206 2HH2 ARG 27 2HH2 ARG 27 0.812 -15.601 -4.412 207 H ASN 28 H ASN 28 0.847 -6.668 -2.466 208 HA ASN 28 HA ASN 28 0.329 -6.235 -5.246 209 1HB ASN 28 1HB ASN 28 -0.337 -8.599 -5.148 210 2HB ASN 28 2HB ASN 28 -1.451 -8.243 -3.826 211 1HD2 ASN 28 1HD2 ASN 28 -0.878 -6.284 -6.779 212 2HD2 ASN 28 2HD2 ASN 28 -2.469 -6.406 -7.355 213 H ILE 29 H ILE 29 0.347 -4.846 -2.555 214 HA ILE 29 HA ILE 29 -2.271 -3.454 -2.905 215 HB ILE 29 HB ILE 29 -2.706 -3.569 -0.531 216 1HG1 ILE 29 1HG1 ILE 29 -1.097 -5.125 0.816 217 2HG1 ILE 29 2HG1 ILE 29 0.057 -4.805 -0.476 218 1HG2 ILE 29 1HG2 ILE 29 -1.872 -6.292 -1.591 219 2HG2 ILE 29 2HG2 ILE 29 -3.408 -5.494 -1.931 220 3HG2 ILE 29 3HG2 ILE 29 -3.020 -5.997 -0.285 221 1HD1 ILE 29 1HD1 ILE 29 0.335 -2.604 0.130 222 2HD1 ILE 29 2HD1 ILE 29 -1.324 -2.443 0.703 223 3HD1 ILE 29 3HD1 ILE 29 -0.118 -3.245 1.710 224 H CYS 30 H CYS 30 -2.118 -1.621 -0.954 225 HA CYS 30 HA CYS 30 0.446 -0.159 -1.462 226 1HB CYS 30 1HB CYS 30 -2.146 0.438 -2.205 227 2HB CYS 30 2HB CYS 30 -1.977 1.337 -0.700 228 H VAL 31 H VAL 31 1.614 0.094 0.424 229 HA VAL 31 HA VAL 31 0.150 -0.174 3.016 230 HB VAL 31 HB VAL 31 2.414 -0.665 3.892 231 1HG1 VAL 31 1HG1 VAL 31 1.067 -2.506 3.004 232 2HG1 VAL 31 2HG1 VAL 31 2.767 -2.768 2.615 233 3HG1 VAL 31 3HG1 VAL 31 1.661 -2.180 1.376 234 1HG2 VAL 31 1HG2 VAL 31 4.341 -0.569 2.547 235 2HG2 VAL 31 2HG2 VAL 31 3.451 0.872 2.055 236 3HG2 VAL 31 3HG2 VAL 31 3.410 -0.576 1.049 237 H TRP 32 H TRP 32 0.575 1.330 4.710 238 HA TRP 32 HA TRP 32 0.832 4.086 3.904 239 1HB TRP 32 1HB TRP 32 -0.429 3.934 5.804 240 2HB TRP 32 2HB TRP 32 0.328 2.413 6.270 241 HD1 TRP 32 HD TRP 32 2.220 2.484 8.026 242 HE1 TRP 32 1HE TRP 32 3.302 4.357 9.424 243 HE3 TRP 32 3HE TRP 32 0.243 6.575 5.694 244 HZ2 TRP 32 2HZ TRP 32 3.323 7.220 9.541 245 HZ3 TRP 32 3HZ TRP 32 0.809 8.859 6.468 246 HH2 TRP 32 HH TRP 32 2.345 9.185 8.387 247 H ASP 33 H ASP 33 2.636 5.463 4.106 248 HA ASP 33 HA ASP 33 5.277 4.242 4.116 249 1HB ASP 33 1HB ASP 33 5.987 6.580 3.819 250 2HB ASP 33 2HB ASP 33 4.590 6.242 2.798 251 HD2 ASP 33 HD2 ASP 33 2.536 8.277 4.758 252 H GLY 34 H GLY 34 5.653 3.298 6.184 253 1HA GLY 34 1HA GLY 34 6.397 5.191 8.291 254 2HA GLY 34 2HA GLY 34 5.035 4.154 8.714 255 H SER 35 H SER 35 5.818 1.776 7.447 256 HA SER 35 HA SER 35 7.956 0.892 9.287 257 1HB SER 35 1HB SER 35 7.056 -1.240 8.885 258 2HB SER 35 2HB SER 35 5.647 -0.202 8.683 259 HG SER 35 HG SER 35 6.340 -1.867 6.968 260 H VAL 36 H VAL 36 9.214 2.529 7.552 261 HA VAL 36 HA VAL 36 10.623 0.642 5.702 262 HB VAL 36 HB VAL 36 9.884 3.518 5.093 263 1HG1 VAL 36 1HG1 VAL 36 10.702 1.258 3.250 264 2HG1 VAL 36 2HG1 VAL 36 11.834 2.445 3.894 265 3HG1 VAL 36 3HG1 VAL 36 10.522 2.963 2.835 266 1HG2 VAL 36 1HG2 VAL 36 8.509 0.957 4.220 267 2HG2 VAL 36 2HG2 VAL 36 8.100 2.581 3.669 268 3HG2 VAL 36 3HG2 VAL 36 7.848 2.133 5.357 Start of MODEL 4 1 1H ASP 1 1HT ASP 1 -11.166 6.923 -7.057 2 2H ASP 1 2HT ASP 1 -9.532 6.469 -6.976 3 3H ASP 1 3HT ASP 1 -10.099 7.775 -6.050 4 HA ASP 1 HA ASP 1 -11.416 6.327 -4.676 5 1HB ASP 1 1HB ASP 1 -10.847 4.610 -7.013 6 2HB ASP 1 2HB ASP 1 -10.794 3.772 -5.463 7 HD2 ASP 1 HD2 ASP 1 -14.222 3.616 -5.791 8 H CYS 2 H CYS 2 -9.617 7.238 -3.401 9 HA CYS 2 HA CYS 2 -6.982 6.102 -3.371 10 1HB CYS 2 1HB CYS 2 -6.969 8.128 -2.320 11 2HB CYS 2 2HB CYS 2 -8.661 7.995 -1.858 12 H VAL 3 H VAL 3 -6.143 4.987 -1.299 13 HA VAL 3 HA VAL 3 -8.124 3.068 -0.166 14 HB VAL 3 HB VAL 3 -5.458 2.351 -1.422 15 1HG1 VAL 3 1HG1 VAL 3 -5.860 0.590 0.013 16 2HG1 VAL 3 2HG1 VAL 3 -6.845 0.056 -1.351 17 3HG1 VAL 3 3HG1 VAL 3 -7.604 0.863 0.022 18 1HG2 VAL 3 1HG2 VAL 3 -8.224 2.573 -2.515 19 2HG2 VAL 3 2HG2 VAL 3 -7.275 1.175 -3.018 20 3HG2 VAL 3 3HG2 VAL 3 -6.676 2.804 -3.325 21 H ARG 4 H ARG 4 -7.127 1.879 1.732 22 HA ARG 4 HA ARG 4 -5.238 3.688 3.187 23 1HB ARG 4 1HB ARG 4 -6.297 2.749 5.182 24 2HB ARG 4 2HB ARG 4 -7.544 3.298 4.064 25 1HG ARG 4 1HG ARG 4 -6.692 0.512 3.625 26 2HG ARG 4 2HG ARG 4 -7.458 0.793 5.191 27 1HD ARG 4 1HD ARG 4 -9.508 1.159 4.252 28 2HD ARG 4 2HD ARG 4 -8.823 2.096 2.909 29 HE ARG 4 HE ARG 4 -8.010 -0.196 2.035 30 1HH1 ARG 4 1HH2 ARG 4 -10.968 0.419 1.604 31 2HH1 ARG 4 2HH2 ARG 4 -11.694 -1.070 2.107 32 1HH2 ARG 4 1HH1 ARG 4 -8.857 -2.209 3.745 33 2HH2 ARG 4 2HH1 ARG 4 -10.500 -2.558 3.320 34 H PHE 5 H PHE 5 -4.347 2.035 5.147 35 HA PHE 5 HA PHE 5 -2.112 0.728 4.188 36 1HB PHE 5 1HB PHE 5 -3.329 1.171 6.599 37 2HB PHE 5 2HB PHE 5 -3.446 -0.585 6.472 38 HD1 PHE 5 1HD PHE 5 -0.999 -1.177 4.880 39 HD2 PHE 5 2HD PHE 5 -1.602 1.486 8.193 40 HE1 PHE 5 1HE PHE 5 1.399 -1.375 5.471 41 HE2 PHE 5 2HE PHE 5 0.799 1.290 8.786 42 HZ PHE 5 HZ PHE 5 2.299 -0.139 7.420 43 H TRP 6 H TRP 6 -1.706 -1.202 3.167 44 HA TRP 6 HA TRP 6 -2.121 -3.269 2.105 45 1HB TRP 6 1HB TRP 6 -4.128 -3.575 4.357 46 2HB TRP 6 2HB TRP 6 -3.213 -4.851 3.551 47 HD1 TRP 6 HD TRP 6 -3.124 -2.753 6.542 48 HE1 TRP 6 1HE TRP 6 -0.786 -2.783 7.630 49 HE3 TRP 6 3HE TRP 6 -0.417 -4.861 2.763 50 HZ2 TRP 6 2HZ TRP 6 1.879 -3.593 6.985 51 HZ3 TRP 6 3HZ TRP 6 2.017 -5.250 3.023 52 HH2 TRP 6 HH TRP 6 3.168 -4.620 5.128 53 H GLY 7 H GLY 7 -3.098 -2.170 0.309 54 1HA GLY 7 1HA GLY 7 -5.943 -2.900 -0.031 55 2HA GLY 7 2HA GLY 7 -5.485 -1.223 -0.343 56 H LYS 8 H LYS 8 -5.967 -4.102 -1.849 57 HA LYS 8 HA LYS 8 -4.007 -4.768 -3.605 58 1HB LYS 8 1HB LYS 8 -6.612 -5.255 -3.450 59 2HB LYS 8 2HB LYS 8 -6.683 -4.081 -4.763 60 1HG LYS 8 1HG LYS 8 -4.527 -5.977 -5.188 61 2HG LYS 8 2HG LYS 8 -6.069 -6.808 -4.995 62 1HD LYS 8 1HD LYS 8 -6.385 -6.318 -7.189 63 2HD LYS 8 2HD LYS 8 -6.762 -4.694 -6.612 64 1HE LYS 8 1HE LYS 8 -4.047 -4.541 -6.685 65 2HE LYS 8 2HE LYS 8 -4.342 -5.669 -8.025 66 1HZ LYS 8 1HZ LYS 8 -5.044 -2.879 -7.793 67 2HZ LYS 8 2HZ LYS 8 -6.331 -3.859 -8.310 68 3HZ LYS 8 3HZ LYS 8 -4.872 -3.838 -9.181 69 H CYS 9 H CYS 9 -2.614 -3.570 -4.792 70 HA CYS 9 HA CYS 9 -3.614 -1.233 -6.333 71 1HB CYS 9 1HB CYS 9 -2.957 -0.131 -4.370 72 2HB CYS 9 2HB CYS 9 -1.675 -1.291 -4.033 73 H SER 10 H SER 10 -2.116 -0.651 -8.067 74 HA SER 10 HA SER 10 0.314 -2.254 -8.475 75 1HB SER 10 1HB SER 10 -0.895 -2.949 -10.775 76 2HB SER 10 2HB SER 10 -1.020 -3.931 -9.320 77 HG SER 10 HG SER 10 -2.967 -2.783 -10.662 78 H GLN 11 H GLN 11 1.645 -0.627 -9.174 79 HA GLN 11 HA GLN 11 2.474 1.090 -10.578 80 1HB GLN 11 1HB GLN 11 0.566 -0.441 -12.050 81 2HB GLN 11 2HB GLN 11 0.309 1.257 -12.453 82 1HG GLN 11 1HG GLN 11 2.706 1.506 -12.965 83 2HG GLN 11 2HG GLN 11 2.975 -0.190 -12.553 84 1HE2 GLN 11 1HE2 GLN 11 3.172 1.334 -15.237 85 2HE2 GLN 11 2HE2 GLN 11 2.230 0.405 -16.298 86 H THR 12 H THR 12 1.876 3.362 -11.277 87 HA THR 12 HA THR 12 1.002 5.463 -10.614 88 HB THR 12 HB THR 12 -1.701 4.259 -10.419 89 HG1 THR 12 1HG THR 12 -1.640 3.244 -12.274 90 1HG2 THR 12 1HG2 THR 12 -1.204 6.692 -10.759 91 2HG2 THR 12 2HG2 THR 12 -2.216 6.000 -12.030 92 3HG2 THR 12 3HG2 THR 12 -0.499 6.284 -12.326 93 H SER 13 H SER 13 -1.487 5.742 -9.030 94 HA SER 13 HA SER 13 -0.518 4.757 -6.365 95 1HB SER 13 1HB SER 13 0.064 7.055 -6.481 96 2HB SER 13 2HB SER 13 -1.428 7.477 -7.315 97 HG SER 13 HG SER 13 -1.021 6.782 -4.609 98 H ASP 14 H ASP 14 -2.213 3.039 -6.908 99 HA ASP 14 HA ASP 14 -4.976 3.561 -7.243 100 1HB ASP 14 1HB ASP 14 -3.193 1.388 -6.572 101 2HB ASP 14 2HB ASP 14 -4.653 1.286 -5.586 102 HD2 ASP 14 HD2 ASP 14 -5.971 -0.228 -8.405 103 H CYS 15 H CYS 15 -3.020 3.403 -4.278 104 HA CYS 15 HA CYS 15 -5.373 3.886 -2.561 105 1HB CYS 15 1HB CYS 15 -3.723 3.607 -0.783 106 2HB CYS 15 2HB CYS 15 -3.474 2.351 -1.995 107 H CYS 16 H CYS 16 -4.232 5.560 -0.645 108 HA CYS 16 HA CYS 16 -4.576 8.185 -1.871 109 1HB CYS 16 1HB CYS 16 -4.326 6.942 0.783 110 2HB CYS 16 2HB CYS 16 -3.605 8.547 0.688 111 HA PRO 17 HA PRO 17 -0.405 9.256 -2.812 112 1HB PRO 17 1HB PRO 17 -0.592 11.857 -1.584 113 2HB PRO 17 2HB PRO 17 -0.723 11.455 -3.303 114 1HG PRO 17 1HG PRO 17 -2.813 12.295 -1.536 115 2HG PRO 17 2HG PRO 17 -2.952 11.848 -3.240 116 1HD PRO 17 1HD PRO 17 -3.866 10.364 -0.933 117 2HD PRO 17 2HD PRO 17 -4.030 9.930 -2.652 118 H HIS 18 H HIS 18 -1.584 9.142 0.393 119 HA HIS 18 HA HIS 18 0.979 9.892 1.642 120 1HB HIS 18 1HB HIS 18 -1.781 9.765 2.295 121 2HB HIS 18 2HB HIS 18 -0.910 8.755 3.447 122 HD1 HIS 18 1HD HIS 18 0.092 12.300 1.911 123 HD2 HIS 18 2HD HIS 18 -0.400 10.155 5.458 124 HE1 HIS 18 1HE HIS 18 0.478 12.439 6.118 125 HE2 HIS 18 2HE HIS 18 0.477 12.439 6.118 126 H LEU 19 H LEU 19 0.041 7.204 0.049 127 HA LEU 19 HA LEU 19 1.572 5.403 1.895 128 1HB LEU 19 1HB LEU 19 -0.827 4.711 0.172 129 2HB LEU 19 2HB LEU 19 -0.019 3.642 1.319 130 HG LEU 19 HG LEU 19 -0.589 5.833 2.882 131 1HD1 LEU 19 1HD1 LEU 19 -2.019 6.416 0.676 132 2HD1 LEU 19 2HD1 LEU 19 -3.183 5.372 1.493 133 3HD1 LEU 19 3HD1 LEU 19 -2.579 6.822 2.299 134 1HD2 LEU 19 1HD2 LEU 19 -1.577 4.194 4.083 135 2HD2 LEU 19 2HD2 LEU 19 -1.250 3.113 2.731 136 3HD2 LEU 19 3HD2 LEU 19 -2.803 3.941 2.841 137 H ALA 20 H ALA 20 2.114 3.296 0.487 138 HA ALA 20 HA ALA 20 2.969 4.141 -2.255 139 1HB ALA 20 1HB ALA 20 5.112 4.094 -1.544 140 2HB ALA 20 2HB ALA 20 4.555 3.716 0.086 141 3HB ALA 20 3HB ALA 20 4.910 2.413 -1.050 142 H CYS 21 H CYS 21 3.164 2.349 -3.742 143 HA CYS 21 HA CYS 21 1.460 0.047 -3.030 144 1HB CYS 21 1HB CYS 21 1.606 1.547 -5.211 145 2HB CYS 21 2HB CYS 21 2.892 0.423 -5.643 146 H LYS 22 H LYS 22 2.635 -1.402 -1.769 147 HA LYS 22 HA LYS 22 4.581 -3.108 -3.003 148 1HB LYS 22 1HB LYS 22 6.520 -2.278 -1.531 149 2HB LYS 22 2HB LYS 22 6.069 -1.238 -2.882 150 1HG LYS 22 1HG LYS 22 5.331 0.421 -1.519 151 2HG LYS 22 2HG LYS 22 4.559 -0.712 -0.410 152 1HD LYS 22 1HD LYS 22 6.357 0.329 0.802 153 2HD LYS 22 2HD LYS 22 6.876 -1.314 0.426 154 1HE LYS 22 1HE LYS 22 8.743 -0.320 -0.437 155 2HE LYS 22 2HE LYS 22 7.703 0.111 -1.807 156 1HZ LYS 22 1HZ LYS 22 8.697 2.096 -0.870 157 2HZ LYS 22 2HZ LYS 22 8.087 1.715 0.669 158 3HZ LYS 22 3HZ LYS 22 7.023 2.108 -0.597 159 H SER 23 H SER 23 4.173 -4.993 -1.901 160 HA SER 23 HA SER 23 3.812 -4.827 1.066 161 1HB SER 23 1HB SER 23 2.144 -6.854 0.288 162 2HB SER 23 2HB SER 23 1.626 -5.191 0.548 163 HG SER 23 HG SER 23 2.551 -6.286 -1.909 164 H LYS 24 H LYS 24 3.928 -7.133 2.011 165 HA LYS 24 HA LYS 24 5.851 -8.858 0.494 166 1HB LYS 24 1HB LYS 24 6.036 -8.348 3.467 167 2HB LYS 24 2HB LYS 24 7.293 -8.929 2.376 168 1HG LYS 24 1HG LYS 24 7.014 -6.618 1.202 169 2HG LYS 24 2HG LYS 24 6.230 -6.129 2.704 170 1HD LYS 24 1HD LYS 24 8.368 -7.237 3.806 171 2HD LYS 24 2HD LYS 24 9.081 -6.914 2.225 172 1HE LYS 24 1HE LYS 24 7.931 -4.518 2.617 173 2HE LYS 24 2HE LYS 24 8.173 -4.982 4.313 174 1HZ LYS 24 1HZ LYS 24 10.377 -5.613 2.549 175 2HZ LYS 24 2HZ LYS 24 10.393 -4.935 4.105 176 3HZ LYS 24 3HZ LYS 24 10.102 -3.952 2.751 177 H TRP 25 H TRP 25 3.019 -9.154 0.759 178 HA TRP 25 HA TRP 25 2.723 -11.847 1.529 179 1HB TRP 25 1HB TRP 25 3.176 -11.385 3.767 180 2HB TRP 25 2HB TRP 25 2.443 -9.789 3.699 181 HD1 TRP 25 HD TRP 25 0.568 -9.950 5.453 182 HE1 TRP 25 1HE TRP 25 -1.468 -11.495 5.799 183 HE3 TRP 25 3HE TRP 25 1.518 -13.474 1.883 184 HZ2 TRP 25 2HZ TRP 25 -2.550 -13.906 4.705 185 HZ3 TRP 25 3HZ TRP 25 -0.029 -15.382 1.556 186 HH2 TRP 25 HH TRP 25 -2.060 -15.603 2.961 187 HA PRO 26 HA PRO 26 -1.678 -9.710 1.320 188 1HB PRO 26 1HB PRO 26 -1.180 -7.018 0.430 189 2HB PRO 26 2HB PRO 26 -1.973 -7.542 1.919 190 1HG PRO 26 1HG PRO 26 0.670 -6.416 1.595 191 2HG PRO 26 2HG PRO 26 -0.171 -6.833 3.092 192 1HD PRO 26 1HD PRO 26 2.063 -8.175 1.967 193 2HD PRO 26 2HD PRO 26 1.080 -8.715 3.345 194 H ARG 27 H ARG 27 1.119 -9.299 -0.643 195 HA ARG 27 HA ARG 27 1.484 -9.689 -2.923 196 1HB ARG 27 1HB ARG 27 -1.054 -10.956 -2.208 197 2HB ARG 27 2HB ARG 27 -0.958 -10.530 -3.918 198 1HG ARG 27 1HG ARG 27 1.032 -11.795 -4.227 199 2HG ARG 27 2HG ARG 27 1.294 -11.945 -2.488 200 1HD ARG 27 1HD ARG 27 -0.964 -13.221 -4.075 201 2HD ARG 27 2HD ARG 27 0.399 -14.062 -3.306 202 HE ARG 27 HE ARG 27 -0.605 -12.702 -1.192 203 1HH1 ARG 27 1HH2 ARG 27 -1.234 -15.654 -1.889 204 2HH1 ARG 27 2HH2 ARG 27 -2.957 -15.654 -1.702 205 1HH2 ARG 27 1HH1 ARG 27 -3.222 -12.196 -1.714 206 2HH2 ARG 27 2HH1 ARG 27 -4.083 -13.696 -1.602 207 H ASN 28 H ASN 28 1.793 -7.518 -3.492 208 HA ASN 28 HA ASN 28 1.373 -5.548 -4.697 209 1HB ASN 28 1HB ASN 28 -0.755 -7.443 -5.710 210 2HB ASN 28 2HB ASN 28 -0.412 -5.882 -6.460 211 1HD2 ASN 28 1HD2 ASN 28 0.113 -7.665 -8.281 212 2HD2 ASN 28 2HD2 ASN 28 1.740 -8.141 -8.358 213 H ILE 29 H ILE 29 0.750 -4.228 -2.900 214 HA ILE 29 HA ILE 29 -2.035 -3.294 -3.046 215 HB ILE 29 HB ILE 29 -2.502 -3.619 -0.700 216 1HG1 ILE 29 1HG1 ILE 29 -0.762 -5.132 0.557 217 2HG1 ILE 29 2HG1 ILE 29 0.369 -4.562 -0.671 218 1HG2 ILE 29 1HG2 ILE 29 -1.387 -6.205 -1.844 219 2HG2 ILE 29 2HG2 ILE 29 -2.941 -5.508 -2.296 220 3HG2 ILE 29 3HG2 ILE 29 -2.666 -6.047 -0.643 221 1HD1 ILE 29 1HD1 ILE 29 -0.128 -3.241 1.666 222 2HD1 ILE 29 2HD1 ILE 29 0.442 -2.455 0.192 223 3HD1 ILE 29 3HD1 ILE 29 -1.275 -2.448 0.588 224 H CYS 30 H CYS 30 -2.120 -1.535 -1.044 225 HA CYS 30 HA CYS 30 0.358 0.106 -1.394 226 1HB CYS 30 1HB CYS 30 -2.283 0.526 -2.127 227 2HB CYS 30 2HB CYS 30 -2.120 1.459 -0.639 228 H VAL 31 H VAL 31 1.501 0.043 0.517 229 HA VAL 31 HA VAL 31 0.010 -0.157 3.093 230 HB VAL 31 HB VAL 31 2.329 -0.597 3.965 231 1HG1 VAL 31 1HG1 VAL 31 1.671 -2.337 1.582 232 2HG1 VAL 31 2HG1 VAL 31 0.736 -2.376 3.077 233 3HG1 VAL 31 3HG1 VAL 31 2.445 -2.815 3.091 234 1HG2 VAL 31 1HG2 VAL 31 4.164 -0.266 2.678 235 2HG2 VAL 31 2HG2 VAL 31 3.098 0.657 1.617 236 3HG2 VAL 31 3HG2 VAL 31 3.422 -1.044 1.278 237 H TRP 32 H TRP 32 0.067 1.476 4.603 238 HA TRP 32 HA TRP 32 0.450 4.168 3.938 239 1HB TRP 32 1HB TRP 32 -0.664 3.939 5.924 240 2HB TRP 32 2HB TRP 32 0.177 2.442 6.308 241 HD1 TRP 32 HD TRP 32 2.183 2.550 7.918 242 HE1 TRP 32 1HE TRP 32 3.313 4.433 9.262 243 HE3 TRP 32 3HE TRP 32 -0.066 6.615 5.796 244 HZ2 TRP 32 2HZ TRP 32 3.267 7.291 9.421 245 HZ3 TRP 32 3HZ TRP 32 0.496 8.903 6.562 246 HH2 TRP 32 HH TRP 32 2.158 9.246 8.370 247 H ASP 33 H ASP 33 2.260 5.540 3.941 248 HA ASP 33 HA ASP 33 4.915 4.227 4.117 249 1HB ASP 33 1HB ASP 33 3.641 6.455 2.727 250 2HB ASP 33 2HB ASP 33 5.189 6.929 3.432 251 HD2 ASP 33 HD2 ASP 33 5.935 5.424 0.247 252 H GLY 34 H GLY 34 6.478 4.849 5.644 253 1HA GLY 34 1HA GLY 34 7.220 6.666 7.245 254 2HA GLY 34 2HA GLY 34 5.537 6.736 7.769 255 H SER 35 H SER 35 6.734 3.603 7.005 256 HA SER 35 HA SER 35 6.508 2.820 9.843 257 1HB SER 35 1HB SER 35 6.996 0.536 8.604 258 2HB SER 35 2HB SER 35 5.431 1.321 8.410 259 HG SER 35 HG SER 35 6.180 0.861 6.380 260 H VAL 36 H VAL 36 8.691 4.416 9.744 261 HA VAL 36 HA VAL 36 10.986 2.486 9.786 262 HB VAL 36 HB VAL 36 11.022 3.961 7.801 263 1HG1 VAL 36 1HG1 VAL 36 10.418 5.975 9.884 264 2HG1 VAL 36 2HG1 VAL 36 9.996 5.964 8.172 265 3HG1 VAL 36 3HG1 VAL 36 11.604 6.477 8.678 266 1HG2 VAL 36 1HG2 VAL 36 13.070 4.719 9.912 267 2HG2 VAL 36 2HG2 VAL 36 13.269 4.934 8.171 268 3HG2 VAL 36 3HG2 VAL 36 13.161 3.312 8.853 Start of MODEL 5 1 1H ASP 1 1HT ASP 1 -10.313 7.694 -6.868 2 2H ASP 1 2HT ASP 1 -11.761 6.828 -7.067 3 3H ASP 1 3HT ASP 1 -10.273 6.006 -7.048 4 HA ASP 1 HA ASP 1 -11.236 7.568 -4.713 5 1HB ASP 1 1HB ASP 1 -12.472 5.364 -5.913 6 2HB ASP 1 2HB ASP 1 -11.515 4.662 -4.608 7 HD2 ASP 1 HD2 ASP 1 -14.653 6.808 -3.674 8 H CYS 2 H CYS 2 -9.804 7.329 -2.977 9 HA CYS 2 HA CYS 2 -7.196 6.072 -3.578 10 1HB CYS 2 1HB CYS 2 -6.507 7.851 -2.366 11 2HB CYS 2 2HB CYS 2 -8.186 8.333 -2.181 12 H VAL 3 H VAL 3 -6.186 4.937 -1.531 13 HA VAL 3 HA VAL 3 -8.220 3.142 -0.264 14 HB VAL 3 HB VAL 3 -5.576 2.316 -1.499 15 1HG1 VAL 3 1HG1 VAL 3 -6.178 0.737 0.164 16 2HG1 VAL 3 2HG1 VAL 3 -6.785 0.042 -1.339 17 3HG1 VAL 3 3HG1 VAL 3 -7.892 0.852 -0.232 18 1HG2 VAL 3 1HG2 VAL 3 -8.412 2.142 -2.562 19 2HG2 VAL 3 2HG2 VAL 3 -7.036 1.303 -3.272 20 3HG2 VAL 3 3HG2 VAL 3 -7.085 3.067 -3.260 21 H ARG 4 H ARG 4 -7.149 1.889 1.603 22 HA ARG 4 HA ARG 4 -5.281 3.732 3.043 23 1HB ARG 4 1HB ARG 4 -6.330 2.808 5.059 24 2HB ARG 4 2HB ARG 4 -7.572 3.376 3.946 25 1HG ARG 4 1HG ARG 4 -7.862 1.059 3.105 26 2HG ARG 4 2HG ARG 4 -6.655 0.502 4.264 27 1HD ARG 4 1HD ARG 4 -8.144 0.548 5.986 28 2HD ARG 4 2HD ARG 4 -8.788 2.125 5.488 29 HE ARG 4 HE ARG 4 -9.506 -0.064 3.678 30 1HH1 ARG 4 1HH1 ARG 4 -10.760 2.586 5.127 31 2HH1 ARG 4 2HH1 ARG 4 -12.243 1.865 5.658 32 1HH2 ARG 4 1HH2 ARG 4 -11.229 -1.376 4.956 33 2HH2 ARG 4 2HH2 ARG 4 -12.506 -0.378 5.563 34 H PHE 5 H PHE 5 -4.384 2.129 5.025 35 HA PHE 5 HA PHE 5 -2.137 0.815 4.112 36 1HB PHE 5 1HB PHE 5 -3.359 1.328 6.497 37 2HB PHE 5 2HB PHE 5 -3.502 -0.428 6.425 38 HD1 PHE 5 1HD PHE 5 -1.707 1.500 8.227 39 HD2 PHE 5 2HD PHE 5 -0.981 -0.945 4.774 40 HE1 PHE 5 1HE PHE 5 0.674 1.280 8.884 41 HE2 PHE 5 2HE PHE 5 1.399 -1.166 5.428 42 HZ PHE 5 HZ PHE 5 2.227 -0.053 7.480 43 H TRP 6 H TRP 6 -1.716 -1.117 3.111 44 HA TRP 6 HA TRP 6 -2.070 -3.245 2.160 45 1HB TRP 6 1HB TRP 6 -4.126 -3.447 4.379 46 2HB TRP 6 2HB TRP 6 -3.230 -4.770 3.628 47 HD1 TRP 6 HD TRP 6 -3.093 -2.444 6.480 48 HE1 TRP 6 1HE TRP 6 -0.776 -2.510 7.606 49 HE3 TRP 6 3HE TRP 6 -0.458 -5.019 2.943 50 HZ2 TRP 6 2HZ TRP 6 1.844 -3.519 7.083 51 HZ3 TRP 6 3HZ TRP 6 1.945 -5.520 3.283 52 HH2 TRP 6 HH TRP 6 3.099 -4.775 5.346 53 H GLY 7 H GLY 7 -3.119 -1.724 0.469 54 1HA GLY 7 1HA GLY 7 -5.916 -2.665 0.031 55 2HA GLY 7 2HA GLY 7 -5.447 -1.002 -0.330 56 H LYS 8 H LYS 8 -5.924 -3.934 -1.744 57 HA LYS 8 HA LYS 8 -3.941 -4.645 -3.466 58 1HB LYS 8 1HB LYS 8 -6.230 -5.543 -3.467 59 2HB LYS 8 2HB LYS 8 -6.831 -4.037 -4.164 60 1HG LYS 8 1HG LYS 8 -4.973 -4.571 -6.000 61 2HG LYS 8 2HG LYS 8 -5.250 -6.224 -5.446 62 1HD LYS 8 1HD LYS 8 -7.608 -6.073 -5.940 63 2HD LYS 8 2HD LYS 8 -7.476 -4.346 -6.283 64 1HE LYS 8 1HE LYS 8 -5.857 -4.946 -8.154 65 2HE LYS 8 2HE LYS 8 -6.330 -6.639 -7.903 66 1HZ LYS 8 1HZ LYS 8 -7.685 -5.096 -9.520 67 2HZ LYS 8 2HZ LYS 8 -8.441 -4.613 -8.078 68 3HZ LYS 8 3HZ LYS 8 -8.469 -6.245 -8.549 69 H CYS 9 H CYS 9 -2.573 -3.484 -4.713 70 HA CYS 9 HA CYS 9 -3.592 -1.156 -6.264 71 1HB CYS 9 1HB CYS 9 -2.848 -0.045 -4.340 72 2HB CYS 9 2HB CYS 9 -1.596 -1.240 -4.018 73 H SER 10 H SER 10 -1.834 -0.439 -7.854 74 HA SER 10 HA SER 10 0.225 -2.493 -8.446 75 1HB SER 10 1HB SER 10 -2.000 -1.686 -10.341 76 2HB SER 10 2HB SER 10 -0.671 -2.776 -10.730 77 HG SER 10 HG SER 10 -2.689 -3.127 -8.760 78 H GLN 11 H GLN 11 1.992 -1.149 -8.555 79 HA GLN 11 HA GLN 11 3.377 0.631 -9.261 80 1HB GLN 11 1HB GLN 11 1.346 0.402 -11.498 81 2HB GLN 11 2HB GLN 11 2.824 1.360 -11.615 82 1HG GLN 11 1HG GLN 11 3.078 -1.479 -10.715 83 2HG GLN 11 2HG GLN 11 2.750 -1.186 -12.423 84 1HE2 GLN 11 1HE2 GLN 11 4.752 -1.367 -13.464 85 2HE2 GLN 11 2HE2 GLN 11 6.172 -0.587 -12.962 86 H THR 12 H THR 12 1.427 1.417 -7.376 87 HA THR 12 HA THR 12 0.477 3.413 -6.532 88 HB THR 12 HB THR 12 1.617 4.789 -8.949 89 HG1 THR 12 1HG THR 12 3.573 4.272 -8.387 90 1HG2 THR 12 1HG2 THR 12 2.367 6.292 -6.918 91 2HG2 THR 12 2HG2 THR 12 1.090 5.422 -6.068 92 3HG2 THR 12 3HG2 THR 12 0.706 6.368 -7.506 93 H SER 13 H SER 13 -0.950 5.376 -7.398 94 HA SER 13 HA SER 13 -2.860 6.077 -8.614 95 1HB SER 13 1HB SER 13 -1.229 5.150 -10.454 96 2HB SER 13 2HB SER 13 -2.351 3.795 -10.502 97 HG SER 13 HG SER 13 -2.780 5.658 -11.946 98 H ASP 14 H ASP 14 -2.816 3.831 -6.555 99 HA ASP 14 HA ASP 14 -5.544 2.804 -7.167 100 1HB ASP 14 1HB ASP 14 -3.143 1.109 -6.410 101 2HB ASP 14 2HB ASP 14 -4.789 0.510 -6.615 102 HD2 ASP 14 HD2 ASP 14 -4.579 0.805 -10.085 103 H CYS 15 H CYS 15 -3.754 4.496 -5.099 104 HA CYS 15 HA CYS 15 -5.428 3.774 -2.777 105 1HB CYS 15 1HB CYS 15 -3.282 3.570 -1.386 106 2HB CYS 15 2HB CYS 15 -3.635 2.226 -2.469 107 H CYS 16 H CYS 16 -4.230 5.274 -0.831 108 HA CYS 16 HA CYS 16 -4.658 8.004 -1.789 109 1HB CYS 16 1HB CYS 16 -4.552 6.512 0.682 110 2HB CYS 16 2HB CYS 16 -3.609 7.997 0.816 111 HA PRO 17 HA PRO 17 -0.513 9.147 -2.750 112 1HB PRO 17 1HB PRO 17 -0.776 11.720 -1.479 113 2HB PRO 17 2HB PRO 17 -0.891 11.343 -3.205 114 1HG PRO 17 1HG PRO 17 -3.010 12.081 -1.416 115 2HG PRO 17 2HG PRO 17 -3.126 11.699 -3.136 116 1HD PRO 17 1HD PRO 17 -4.041 10.113 -0.911 117 2HD PRO 17 2HD PRO 17 -4.135 9.718 -2.644 118 H HIS 18 H HIS 18 -1.736 9.002 0.445 119 HA HIS 18 HA HIS 18 0.810 9.732 1.736 120 1HB HIS 18 1HB HIS 18 -1.965 9.606 2.343 121 2HB HIS 18 2HB HIS 18 -1.108 8.593 3.506 122 HD1 HIS 18 1HD HIS 18 -0.176 12.177 2.009 123 HD2 HIS 18 2HD HIS 18 -0.540 9.955 5.523 124 HE1 HIS 18 1HE HIS 18 0.295 12.248 6.207 125 HE2 HIS 18 2HE HIS 18 0.298 12.247 6.207 126 H LEU 19 H LEU 19 0.170 7.163 0.003 127 HA LEU 19 HA LEU 19 1.511 5.278 1.903 128 1HB LEU 19 1HB LEU 19 -0.904 4.786 0.131 129 2HB LEU 19 2HB LEU 19 -0.050 3.523 1.021 130 HG LEU 19 HG LEU 19 -0.506 5.439 2.963 131 1HD1 LEU 19 1HD1 LEU 19 -2.829 6.103 2.779 132 2HD1 LEU 19 2HD1 LEU 19 -1.995 6.617 1.309 133 3HD1 LEU 19 3HD1 LEU 19 -3.019 5.180 1.287 134 1HD2 LEU 19 1HD2 LEU 19 -0.825 2.871 2.893 135 2HD2 LEU 19 2HD2 LEU 19 -2.465 3.224 2.352 136 3HD2 LEU 19 3HD2 LEU 19 -1.913 3.796 3.927 137 H ALA 20 H ALA 20 2.057 3.189 0.446 138 HA ALA 20 HA ALA 20 3.031 4.052 -2.245 139 1HB ALA 20 1HB ALA 20 4.663 2.567 -0.160 140 2HB ALA 20 2HB ALA 20 5.239 3.205 -1.701 141 3HB ALA 20 3HB ALA 20 4.761 4.310 -0.412 142 H CYS 21 H CYS 21 3.090 2.307 -3.750 143 HA CYS 21 HA CYS 21 1.440 -0.005 -3.057 144 1HB CYS 21 1HB CYS 21 1.754 1.466 -5.251 145 2HB CYS 21 2HB CYS 21 3.006 0.274 -5.599 146 H LYS 22 H LYS 22 2.553 -1.387 -1.662 147 HA LYS 22 HA LYS 22 4.467 -3.220 -2.743 148 1HB LYS 22 1HB LYS 22 6.462 -2.424 -1.485 149 2HB LYS 22 2HB LYS 22 5.907 -1.219 -2.647 150 1HG LYS 22 1HG LYS 22 4.495 -0.298 -0.656 151 2HG LYS 22 2HG LYS 22 5.617 -1.218 0.347 152 1HD LYS 22 1HD LYS 22 7.257 0.100 -1.492 153 2HD LYS 22 2HD LYS 22 6.043 1.299 -1.051 154 1HE LYS 22 1HE LYS 22 7.318 1.663 0.804 155 2HE LYS 22 2HE LYS 22 6.691 0.107 1.387 156 1HZ LYS 22 1HZ LYS 22 9.120 0.530 -0.273 157 2HZ LYS 22 2HZ LYS 22 8.470 -0.994 0.104 158 3HZ LYS 22 3HZ LYS 22 9.078 0.004 1.339 159 H SER 23 H SER 23 3.952 -5.027 -1.533 160 HA SER 23 HA SER 23 3.350 -4.613 1.375 161 1HB SER 23 1HB SER 23 2.066 -6.933 0.569 162 2HB SER 23 2HB SER 23 1.312 -5.353 0.747 163 HG SER 23 HG SER 23 1.685 -6.772 -1.465 164 H LYS 24 H LYS 24 3.930 -6.429 2.773 165 HA LYS 24 HA LYS 24 6.158 -8.106 1.667 166 1HB LYS 24 1HB LYS 24 6.881 -8.129 4.078 167 2HB LYS 24 2HB LYS 24 6.824 -6.508 3.388 168 1HG LYS 24 1HG LYS 24 4.951 -5.902 4.606 169 2HG LYS 24 2HG LYS 24 4.355 -7.559 4.716 170 1HD LYS 24 1HD LYS 24 6.918 -7.368 6.023 171 2HD LYS 24 2HD LYS 24 5.835 -6.132 6.666 172 1HE LYS 24 1HE LYS 24 4.074 -8.045 6.809 173 2HE LYS 24 2HE LYS 24 5.471 -9.130 6.663 174 1HZ LYS 24 1HZ LYS 24 5.168 -8.653 8.968 175 2HZ LYS 24 2HZ LYS 24 5.074 -6.982 8.675 176 3HZ LYS 24 3HZ LYS 24 6.543 -7.806 8.450 177 H TRP 25 H TRP 25 3.264 -8.717 1.545 178 HA TRP 25 HA TRP 25 3.264 -11.457 2.285 179 1HB TRP 25 1HB TRP 25 3.276 -10.963 4.555 180 2HB TRP 25 2HB TRP 25 2.390 -9.459 4.345 181 HD1 TRP 25 HD TRP 25 0.360 -9.897 5.885 182 HE1 TRP 25 1HE TRP 25 -1.550 -11.628 5.895 183 HE3 TRP 25 3HE TRP 25 2.081 -13.136 2.333 184 HZ2 TRP 25 2HZ TRP 25 -2.256 -14.066 4.575 185 HZ3 TRP 25 3HZ TRP 25 0.774 -15.153 1.729 186 HH2 TRP 25 HH TRP 25 -1.391 -15.622 2.845 187 HA PRO 26 HA PRO 26 -1.324 -9.992 1.381 188 1HB PRO 26 1HB PRO 26 -1.090 -7.232 0.595 189 2HB PRO 26 2HB PRO 26 -2.012 -7.899 1.946 190 1HG PRO 26 1HG PRO 26 0.484 -6.425 2.018 191 2HG PRO 26 2HG PRO 26 -0.530 -6.942 3.368 192 1HD PRO 26 1HD PRO 26 2.004 -7.987 2.684 193 2HD PRO 26 2HD PRO 26 0.851 -8.692 3.840 194 H ARG 27 H ARG 27 1.525 -8.583 -0.120 195 HA ARG 27 HA ARG 27 2.335 -8.690 -2.323 196 1HB ARG 27 1HB ARG 27 0.124 -10.742 -2.617 197 2HB ARG 27 2HB ARG 27 1.590 -10.622 -3.589 198 1HG ARG 27 1HG ARG 27 2.240 -10.718 -0.765 199 2HG ARG 27 2HG ARG 27 1.264 -12.111 -1.230 200 1HD ARG 27 1HD ARG 27 3.477 -12.820 -1.699 201 2HD ARG 27 2HD ARG 27 2.902 -12.252 -3.278 202 HE ARG 27 HE ARG 27 3.899 -9.951 -2.231 203 1HH1 ARG 27 1HH1 ARG 27 5.385 -11.807 -4.215 204 2HH1 ARG 27 2HH1 ARG 27 6.927 -11.920 -3.435 205 1HH2 ARG 27 1HH2 ARG 27 5.785 -10.667 -0.411 206 2HH2 ARG 27 2HH2 ARG 27 7.153 -11.275 -1.280 207 H ASN 28 H ASN 28 1.918 -6.893 -3.489 208 HA ASN 28 HA ASN 28 0.887 -5.580 -5.157 209 1HB ASN 28 1HB ASN 28 0.005 -8.039 -5.641 210 2HB ASN 28 2HB ASN 28 -1.527 -7.341 -5.108 211 1HD2 ASN 28 1HD2 ASN 28 1.225 -6.404 -7.266 212 2HD2 ASN 28 2HD2 ASN 28 0.237 -5.738 -8.475 213 H ILE 29 H ILE 29 0.681 -4.266 -2.934 214 HA ILE 29 HA ILE 29 -2.065 -3.196 -2.963 215 HB ILE 29 HB ILE 29 -2.480 -3.510 -0.634 216 1HG1 ILE 29 1HG1 ILE 29 -0.690 -4.978 0.625 217 2HG1 ILE 29 2HG1 ILE 29 0.406 -4.381 -0.620 218 1HG2 ILE 29 1HG2 ILE 29 -2.932 -5.455 -2.150 219 2HG2 ILE 29 2HG2 ILE 29 -2.595 -5.947 -0.492 220 3HG2 ILE 29 3HG2 ILE 29 -1.351 -6.113 -1.730 221 1HD1 ILE 29 1HD1 ILE 29 -1.296 -2.314 0.625 222 2HD1 ILE 29 2HD1 ILE 29 -0.124 -3.059 1.707 223 3HD1 ILE 29 3HD1 ILE 29 0.418 -2.267 0.228 224 H CYS 30 H CYS 30 -2.024 -1.429 -0.994 225 HA CYS 30 HA CYS 30 0.496 0.137 -1.419 226 1HB CYS 30 1HB CYS 30 -2.010 0.679 -2.276 227 2HB CYS 30 2HB CYS 30 -2.074 1.437 -0.686 228 H VAL 31 H VAL 31 1.637 -0.132 0.508 229 HA VAL 31 HA VAL 31 0.163 -0.203 3.086 230 HB VAL 31 HB VAL 31 2.463 -0.679 3.963 231 1HG1 VAL 31 1HG1 VAL 31 0.922 -2.469 3.115 232 2HG1 VAL 31 2HG1 VAL 31 2.632 -2.884 2.981 233 3HG1 VAL 31 3HG1 VAL 31 1.737 -2.363 1.554 234 1HG2 VAL 31 1HG2 VAL 31 4.332 -0.816 2.506 235 2HG2 VAL 31 2HG2 VAL 31 3.535 0.697 2.075 236 3HG2 VAL 31 3HG2 VAL 31 3.315 -0.731 1.067 237 H TRP 32 H TRP 32 0.246 1.434 4.597 238 HA TRP 32 HA TRP 32 0.595 4.122 3.932 239 1HB TRP 32 1HB TRP 32 -0.432 3.882 5.961 240 2HB TRP 32 2HB TRP 32 0.443 2.398 6.317 241 HD1 TRP 32 HD TRP 32 2.354 2.543 8.006 242 HE1 TRP 32 1HE TRP 32 3.567 4.458 9.229 243 HE3 TRP 32 3HE TRP 32 0.343 6.556 5.571 244 HZ2 TRP 32 2HZ TRP 32 3.671 7.319 9.181 245 HZ3 TRP 32 3HZ TRP 32 1.015 8.861 6.179 246 HH2 TRP 32 HH TRP 32 2.676 9.249 7.979 247 H ASP 33 H ASP 33 2.371 5.588 4.099 248 HA ASP 33 HA ASP 33 5.013 4.462 3.640 249 1HB ASP 33 1HB ASP 33 3.613 6.858 3.198 250 2HB ASP 33 2HB ASP 33 4.918 7.293 4.301 251 HD2 ASP 33 HD2 ASP 33 6.059 5.710 0.844 252 H GLY 34 H GLY 34 6.550 6.418 5.106 253 1HA GLY 34 1HA GLY 34 5.958 6.195 7.940 254 2HA GLY 34 2HA GLY 34 7.232 5.084 7.440 255 H SER 35 H SER 35 6.503 8.404 6.357 256 HA SER 35 HA SER 35 9.352 9.093 6.605 257 1HB SER 35 1HB SER 35 8.192 11.372 5.841 258 2HB SER 35 2HB SER 35 8.404 10.040 4.710 259 HG SER 35 HG SER 35 6.103 10.918 6.063 260 H VAL 36 H VAL 36 9.328 8.798 9.039 261 HA VAL 36 HA VAL 36 8.413 11.325 10.368 262 HB VAL 36 HB VAL 36 8.165 8.453 11.326 263 1HG1 VAL 36 1HG1 VAL 36 8.331 9.401 13.383 264 2HG1 VAL 36 2HG1 VAL 36 6.725 10.053 13.052 265 3HG1 VAL 36 3HG1 VAL 36 8.156 11.034 12.737 266 1HG2 VAL 36 1HG2 VAL 36 5.717 9.904 11.387 267 2HG2 VAL 36 2HG2 VAL 36 6.137 8.542 10.346 268 3HG2 VAL 36 3HG2 VAL 36 6.449 10.193 9.807 Start of MODEL 6 1 1H ASP 1 1HT ASP 1 -11.481 4.945 -5.874 2 2H ASP 1 2HT ASP 1 -11.576 6.550 -6.424 3 3H ASP 1 3HT ASP 1 -12.975 5.749 -5.888 4 HA ASP 1 HA ASP 1 -11.880 7.415 -4.290 5 1HB ASP 1 1HB ASP 1 -12.485 5.799 -2.436 6 2HB ASP 1 2HB ASP 1 -13.701 5.931 -3.709 7 HD2 ASP 1 HD2 ASP 1 -13.450 2.488 -3.813 8 H CYS 2 H CYS 2 -10.419 7.132 -2.292 9 HA CYS 2 HA CYS 2 -7.757 6.262 -3.186 10 1HB CYS 2 1HB CYS 2 -8.982 8.029 -1.247 11 2HB CYS 2 2HB CYS 2 -7.775 7.014 -0.458 12 H VAL 3 H VAL 3 -6.426 4.852 -1.763 13 HA VAL 3 HA VAL 3 -8.082 2.732 -0.442 14 HB VAL 3 HB VAL 3 -5.354 2.347 -1.681 15 1HG1 VAL 3 1HG1 VAL 3 -6.032 0.045 -1.790 16 2HG1 VAL 3 2HG1 VAL 3 -7.700 0.457 -1.394 17 3HG1 VAL 3 3HG1 VAL 3 -6.438 0.620 -0.174 18 1HG2 VAL 3 1HG2 VAL 3 -7.784 3.063 -3.062 19 2HG2 VAL 3 2HG2 VAL 3 -7.367 1.395 -3.448 20 3HG2 VAL 3 3HG2 VAL 3 -6.204 2.686 -3.747 21 H ARG 4 H ARG 4 -7.157 1.815 1.492 22 HA ARG 4 HA ARG 4 -5.257 3.660 2.870 23 1HB ARG 4 1HB ARG 4 -7.052 1.513 4.027 24 2HB ARG 4 2HB ARG 4 -6.326 2.877 4.875 25 1HG ARG 4 1HG ARG 4 -7.755 4.442 3.822 26 2HG ARG 4 2HG ARG 4 -8.222 3.301 2.561 27 1HD ARG 4 1HD ARG 4 -10.029 3.570 4.248 28 2HD ARG 4 2HD ARG 4 -9.389 1.913 4.263 29 HE ARG 4 HE ARG 4 -8.681 4.023 6.259 30 1HH1 ARG 4 1HH2 ARG 4 -10.222 1.262 6.491 31 2HH1 ARG 4 2HH2 ARG 4 -9.040 0.368 7.387 32 1HH2 ARG 4 1HH1 ARG 4 -6.497 2.658 6.828 33 2HH2 ARG 4 2HH1 ARG 4 -6.931 1.160 7.578 34 H PHE 5 H PHE 5 -4.383 2.055 4.886 35 HA PHE 5 HA PHE 5 -2.109 0.752 3.976 36 1HB PHE 5 1HB PHE 5 -3.327 1.327 6.359 37 2HB PHE 5 2HB PHE 5 -3.433 -0.432 6.338 38 HD1 PHE 5 1HD PHE 5 -1.646 1.655 8.019 39 HD2 PHE 5 2HD PHE 5 -0.940 -1.011 4.731 40 HE1 PHE 5 1HE PHE 5 0.748 1.507 8.653 41 HE2 PHE 5 2HE PHE 5 1.451 -1.161 5.364 42 HZ PHE 5 HZ PHE 5 2.297 0.103 7.322 43 H TRP 6 H TRP 6 -1.691 -1.245 3.060 44 HA TRP 6 HA TRP 6 -2.079 -3.405 2.188 45 1HB TRP 6 1HB TRP 6 -4.166 -3.518 4.382 46 2HB TRP 6 2HB TRP 6 -3.228 -4.857 3.721 47 HD1 TRP 6 HD TRP 6 -3.204 -2.378 6.451 48 HE1 TRP 6 1HE TRP 6 -0.919 -2.352 7.647 49 HE3 TRP 6 3HE TRP 6 -0.446 -5.123 3.144 50 HZ2 TRP 6 2HZ TRP 6 1.728 -3.361 7.252 51 HZ3 TRP 6 3HZ TRP 6 1.953 -5.574 3.576 52 HH2 TRP 6 HH TRP 6 3.043 -4.698 5.626 53 H GLY 7 H GLY 7 -3.222 -1.658 0.593 54 1HA GLY 7 1HA GLY 7 -5.951 -2.759 0.076 55 2HA GLY 7 2HA GLY 7 -5.556 -1.063 -0.217 56 H LYS 8 H LYS 8 -6.021 -3.830 -1.831 57 HA LYS 8 HA LYS 8 -4.016 -4.514 -3.535 58 1HB LYS 8 1HB LYS 8 -6.908 -4.254 -3.650 59 2HB LYS 8 2HB LYS 8 -6.193 -3.998 -5.243 60 1HG LYS 8 1HG LYS 8 -4.940 -6.224 -3.835 61 2HG LYS 8 2HG LYS 8 -6.675 -6.468 -4.044 62 1HD LYS 8 1HD LYS 8 -4.979 -5.519 -6.344 63 2HD LYS 8 2HD LYS 8 -5.086 -7.237 -5.957 64 1HE LYS 8 1HE LYS 8 -7.413 -7.314 -6.398 65 2HE LYS 8 2HE LYS 8 -7.576 -5.549 -6.290 66 1HZ LYS 8 1HZ LYS 8 -6.049 -7.057 -8.347 67 2HZ LYS 8 2HZ LYS 8 -6.069 -5.364 -8.204 68 3HZ LYS 8 3HZ LYS 8 -7.493 -6.204 -8.597 69 H CYS 9 H CYS 9 -2.667 -3.480 -4.929 70 HA CYS 9 HA CYS 9 -3.465 -0.945 -6.235 71 1HB CYS 9 1HB CYS 9 -2.668 -0.031 -4.226 72 2HB CYS 9 2HB CYS 9 -1.485 -1.315 -3.999 73 H SER 10 H SER 10 -1.599 -0.247 -7.774 74 HA SER 10 HA SER 10 0.270 -2.444 -8.480 75 1HB SER 10 1HB SER 10 -1.609 -1.333 -10.552 76 2HB SER 10 2HB SER 10 -0.684 -2.830 -10.597 77 HG SER 10 HG SER 10 -2.972 -2.189 -9.057 78 H GLN 11 H GLN 11 0.665 0.337 -7.579 79 HA GLN 11 HA GLN 11 2.191 2.064 -8.106 80 1HB GLN 11 1HB GLN 11 2.809 -0.189 -9.743 81 2HB GLN 11 2HB GLN 11 2.945 1.252 -10.752 82 1HG GLN 11 1HG GLN 11 4.137 2.053 -8.391 83 2HG GLN 11 2HG GLN 11 4.637 0.366 -8.525 84 1HE2 GLN 11 1HE2 GLN 11 5.240 -0.168 -11.029 85 2HE2 GLN 11 2HE2 GLN 11 6.289 0.961 -11.738 86 H THR 12 H THR 12 -0.688 1.529 -9.568 87 HA THR 12 HA THR 12 -0.433 3.672 -11.617 88 HB THR 12 HB THR 12 -2.768 1.889 -10.856 89 HG1 THR 12 1HG THR 12 -1.408 0.451 -11.612 90 1HG2 THR 12 1HG2 THR 12 -3.126 2.425 -13.447 91 2HG2 THR 12 2HG2 THR 12 -2.206 3.867 -13.016 92 3HG2 THR 12 3HG2 THR 12 -3.723 3.509 -12.189 93 H SER 13 H SER 13 -0.132 4.668 -9.016 94 HA SER 13 HA SER 13 -1.085 6.168 -7.445 95 1HB SER 13 1HB SER 13 -1.033 7.349 -9.676 96 2HB SER 13 2HB SER 13 -2.707 6.854 -9.916 97 HG SER 13 HG SER 13 -1.599 8.660 -8.074 98 H ASP 14 H ASP 14 -2.308 3.580 -7.356 99 HA ASP 14 HA ASP 14 -5.206 3.809 -7.469 100 1HB ASP 14 1HB ASP 14 -3.183 1.830 -7.139 101 2HB ASP 14 2HB ASP 14 -4.263 1.707 -5.750 102 HD2 ASP 14 HD2 ASP 14 -5.607 -0.030 -8.752 103 H CYS 15 H CYS 15 -3.312 2.924 -4.577 104 HA CYS 15 HA CYS 15 -5.237 3.870 -2.720 105 1HB CYS 15 1HB CYS 15 -3.452 3.526 -1.103 106 2HB CYS 15 2HB CYS 15 -3.347 2.265 -2.331 107 H CYS 16 H CYS 16 -4.282 5.607 -0.956 108 HA CYS 16 HA CYS 16 -4.328 8.159 -2.381 109 1HB CYS 16 1HB CYS 16 -4.812 7.100 0.233 110 2HB CYS 16 2HB CYS 16 -3.688 8.451 0.361 111 HA PRO 17 HA PRO 17 -0.068 9.135 -2.750 112 1HB PRO 17 1HB PRO 17 -0.335 11.738 -1.548 113 2HB PRO 17 2HB PRO 17 -0.260 11.338 -3.269 114 1HG PRO 17 1HG PRO 17 -2.539 12.216 -1.757 115 2HG PRO 17 2HG PRO 17 -2.459 11.830 -3.478 116 1HD PRO 17 1HD PRO 17 -3.747 10.318 -1.400 117 2HD PRO 17 2HD PRO 17 -3.614 9.900 -3.126 118 H HIS 18 H HIS 18 -1.650 9.112 0.295 119 HA HIS 18 HA HIS 18 0.757 9.772 1.850 120 1HB HIS 18 1HB HIS 18 -2.069 9.685 2.161 121 2HB HIS 18 2HB HIS 18 -1.349 8.666 3.412 122 HD1 HIS 18 1HD HIS 18 -0.277 12.249 2.007 123 HD2 HIS 18 2HD HIS 18 -0.937 10.015 5.469 124 HE1 HIS 18 1HE HIS 18 -0.182 12.310 6.234 125 HE2 HIS 18 2HE HIS 18 -0.181 12.309 6.233 126 H LEU 19 H LEU 19 0.291 7.231 0.048 127 HA LEU 19 HA LEU 19 1.452 5.330 2.037 128 1HB LEU 19 1HB LEU 19 -0.887 4.857 0.161 129 2HB LEU 19 2HB LEU 19 -0.093 3.588 1.093 130 HG LEU 19 HG LEU 19 -0.608 5.567 2.982 131 1HD1 LEU 19 1HD1 LEU 19 -2.503 5.757 0.762 132 2HD1 LEU 19 2HD1 LEU 19 -3.298 5.425 2.303 133 3HD1 LEU 19 3HD1 LEU 19 -2.267 6.845 2.130 134 1HD2 LEU 19 1HD2 LEU 19 -1.517 3.774 4.024 135 2HD2 LEU 19 2HD2 LEU 19 -1.128 2.862 2.566 136 3HD2 LEU 19 3HD2 LEU 19 -2.732 3.568 2.761 137 H ALA 20 H ALA 20 1.844 3.160 0.464 138 HA ALA 20 HA ALA 20 3.032 4.046 -2.116 139 1HB ALA 20 1HB ALA 20 4.627 4.276 -0.111 140 2HB ALA 20 2HB ALA 20 4.612 2.514 -0.041 141 3HB ALA 20 3HB ALA 20 5.220 3.335 -1.478 142 H CYS 21 H CYS 21 3.447 2.212 -3.547 143 HA CYS 21 HA CYS 21 1.763 -0.141 -2.898 144 1HB CYS 21 1HB CYS 21 1.925 1.431 -5.061 145 2HB CYS 21 2HB CYS 21 3.161 0.257 -5.506 146 H LYS 22 H LYS 22 2.895 -1.711 -1.804 147 HA LYS 22 HA LYS 22 4.959 -3.234 -3.032 148 1HB LYS 22 1HB LYS 22 6.831 -2.410 -1.463 149 2HB LYS 22 2HB LYS 22 6.399 -1.350 -2.805 150 1HG LYS 22 1HG LYS 22 5.173 0.116 -1.406 151 2HG LYS 22 2HG LYS 22 5.091 -1.069 -0.101 152 1HD LYS 22 1HD LYS 22 6.750 0.626 0.466 153 2HD LYS 22 2HD LYS 22 7.568 -0.904 0.153 154 1HE LYS 22 1HE LYS 22 8.825 0.765 -1.038 155 2HE LYS 22 2HE LYS 22 7.856 -0.066 -2.271 156 1HZ LYS 22 1HZ LYS 22 6.139 1.615 -2.007 157 2HZ LYS 22 2HZ LYS 22 7.610 2.339 -2.453 158 3HZ LYS 22 3HZ LYS 22 7.073 2.421 -0.843 159 H SER 23 H SER 23 4.014 -5.061 -2.102 160 HA SER 23 HA SER 23 4.054 -5.191 0.891 161 1HB SER 23 1HB SER 23 1.912 -5.582 -1.091 162 2HB SER 23 2HB SER 23 2.010 -6.847 0.131 163 HG SER 23 HG SER 23 2.214 -4.920 1.622 164 H LYS 24 H LYS 24 3.742 -7.675 1.507 165 HA LYS 24 HA LYS 24 5.230 -9.441 -0.382 166 1HB LYS 24 1HB LYS 24 5.950 -9.114 2.540 167 2HB LYS 24 2HB LYS 24 6.885 -9.925 1.283 168 1HG LYS 24 1HG LYS 24 6.991 -7.662 0.098 169 2HG LYS 24 2HG LYS 24 6.376 -6.961 1.595 170 1HD LYS 24 1HD LYS 24 8.809 -8.754 1.541 171 2HD LYS 24 2HD LYS 24 8.927 -7.006 1.329 172 1HE LYS 24 1HE LYS 24 8.890 -6.784 3.582 173 2HE LYS 24 2HE LYS 24 7.247 -7.454 3.588 174 1HZ LYS 24 1HZ LYS 24 8.219 -9.683 3.493 175 2HZ LYS 24 2HZ LYS 24 8.707 -8.855 4.891 176 3HZ LYS 24 3HZ LYS 24 9.776 -9.016 3.580 177 H TRP 25 H TRP 25 2.503 -9.619 0.147 178 HA TRP 25 HA TRP 25 2.013 -12.269 0.825 179 1HB TRP 25 1HB TRP 25 2.882 -12.036 3.002 180 2HB TRP 25 2HB TRP 25 2.211 -10.423 3.205 181 HD1 TRP 25 HD TRP 25 0.535 -10.640 5.117 182 HE1 TRP 25 1HE TRP 25 -1.452 -12.190 5.648 183 HE3 TRP 25 3HE TRP 25 0.993 -13.993 1.294 184 HZ2 TRP 25 2HZ TRP 25 -2.686 -14.546 4.589 185 HZ3 TRP 25 3HZ TRP 25 -0.600 -15.879 1.079 186 HH2 TRP 25 HH TRP 25 -2.439 -16.159 2.721 187 HA PRO 26 HA PRO 26 -2.080 -9.703 1.434 188 1HB PRO 26 1HB PRO 26 -1.453 -7.054 0.492 189 2HB PRO 26 2HB PRO 26 -2.057 -7.527 2.084 190 1HG PRO 26 1HG PRO 26 0.598 -6.653 1.370 191 2HG PRO 26 2HG PRO 26 -0.030 -7.043 2.972 192 1HD PRO 26 1HD PRO 26 1.847 -8.544 1.449 193 2HD PRO 26 2HD PRO 26 1.089 -9.025 2.984 194 H ARG 27 H ARG 27 0.445 -9.512 -0.885 195 HA ARG 27 HA ARG 27 0.452 -10.071 -3.156 196 1HB ARG 27 1HB ARG 27 -2.554 -10.174 -2.915 197 2HB ARG 27 2HB ARG 27 -1.528 -11.023 -4.066 198 1HG ARG 27 1HG ARG 27 -0.419 -12.050 -1.938 199 2HG ARG 27 2HG ARG 27 -1.914 -11.562 -1.138 200 1HD ARG 27 1HD ARG 27 -1.995 -13.123 -3.725 201 2HD ARG 27 2HD ARG 27 -1.847 -13.949 -2.160 202 HE ARG 27 HE ARG 27 -3.939 -12.712 -1.472 203 1HH1 ARG 27 1HH2 ARG 27 -4.021 -14.589 -4.071 204 2HH1 ARG 27 2HH2 ARG 27 -5.226 -13.726 -4.967 205 1HH2 ARG 27 1HH1 ARG 27 -5.107 -10.920 -2.933 206 2HH2 ARG 27 2HH1 ARG 27 -5.840 -11.646 -4.323 207 H ASN 28 H ASN 28 1.177 -7.840 -3.406 208 HA ASN 28 HA ASN 28 1.121 -5.772 -4.522 209 1HB ASN 28 1HB ASN 28 -1.169 -7.285 -5.794 210 2HB ASN 28 2HB ASN 28 -0.529 -5.770 -6.432 211 1HD2 ASN 28 1HD2 ASN 28 -0.319 -8.006 -8.081 212 2HD2 ASN 28 2HD2 ASN 28 1.294 -8.530 -8.150 213 H ILE 29 H ILE 29 0.519 -4.466 -2.671 214 HA ILE 29 HA ILE 29 -2.202 -3.299 -2.942 215 HB ILE 29 HB ILE 29 -2.608 -3.458 -0.546 216 1HG1 ILE 29 1HG1 ILE 29 -0.972 -5.094 0.694 217 2HG1 ILE 29 2HG1 ILE 29 0.158 -4.672 -0.593 218 1HG2 ILE 29 1HG2 ILE 29 -1.808 -6.258 -1.241 219 2HG2 ILE 29 2HG2 ILE 29 -2.961 -5.444 -2.298 220 3HG2 ILE 29 3HG2 ILE 29 -3.330 -5.653 -0.586 221 1HD1 ILE 29 1HD1 ILE 29 0.404 -2.512 0.146 222 2HD1 ILE 29 2HD1 ILE 29 -1.260 -2.412 0.725 223 3HD1 ILE 29 3HD1 ILE 29 -0.041 -3.247 1.686 224 H CYS 30 H CYS 30 -2.072 -1.549 -0.819 225 HA CYS 30 HA CYS 30 0.442 -0.007 -1.361 226 1HB CYS 30 1HB CYS 30 -2.228 0.534 -2.023 227 2HB CYS 30 2HB CYS 30 -1.886 1.572 -0.638 228 H VAL 31 H VAL 31 1.594 -0.160 0.553 229 HA VAL 31 HA VAL 31 0.158 -0.149 3.148 230 HB VAL 31 HB VAL 31 2.518 -0.547 3.976 231 1HG1 VAL 31 1HG1 VAL 31 1.620 -2.416 1.769 232 2HG1 VAL 31 2HG1 VAL 31 0.904 -2.376 3.381 233 3HG1 VAL 31 3HG1 VAL 31 2.594 -2.832 3.178 234 1HG2 VAL 31 1HG2 VAL 31 4.308 -0.442 2.574 235 2HG2 VAL 31 2HG2 VAL 31 3.245 0.551 1.575 236 3HG2 VAL 31 3HG2 VAL 31 3.422 -1.172 1.235 237 H TRP 32 H TRP 32 0.100 1.622 4.466 238 HA TRP 32 HA TRP 32 0.478 4.247 3.742 239 1HB TRP 32 1HB TRP 32 -0.447 4.114 5.823 240 2HB TRP 32 2HB TRP 32 0.414 2.623 6.188 241 HD1 TRP 32 HD TRP 32 2.562 2.773 7.612 242 HE1 TRP 32 1HE TRP 32 3.796 4.696 8.798 243 HE3 TRP 32 3HE TRP 32 0.123 6.766 5.573 244 HZ2 TRP 32 2HZ TRP 32 3.753 7.563 8.872 245 HZ3 TRP 32 3HZ TRP 32 0.735 9.079 6.214 246 HH2 TRP 32 HH TRP 32 2.546 9.482 7.863 247 H ASP 33 H ASP 33 2.226 5.724 3.716 248 HA ASP 33 HA ASP 33 4.936 4.479 3.670 249 1HB ASP 33 1HB ASP 33 3.524 6.168 1.975 250 2HB ASP 33 2HB ASP 33 4.632 7.262 2.805 251 HD2 ASP 33 HD2 ASP 33 6.613 6.002 0.154 252 H GLY 34 H GLY 34 5.256 4.503 6.011 253 1HA GLY 34 1HA GLY 34 5.899 7.229 7.032 254 2HA GLY 34 2HA GLY 34 4.965 6.121 8.035 255 H SER 35 H SER 35 7.254 4.534 6.075 256 HA SER 35 HA SER 35 8.854 3.852 8.457 257 1HB SER 35 1HB SER 35 9.880 2.254 6.830 258 2HB SER 35 2HB SER 35 8.123 2.134 6.872 259 HG SER 35 HG SER 35 8.057 2.818 4.881 260 H VAL 36 H VAL 36 9.491 6.357 8.357 261 HA VAL 36 HA VAL 36 11.345 7.278 6.377 262 HB VAL 36 HB VAL 36 10.129 8.727 7.941 263 1HG1 VAL 36 1HG1 VAL 36 11.468 8.583 10.346 264 2HG1 VAL 36 2HG1 VAL 36 11.358 6.886 9.879 265 3HG1 VAL 36 3HG1 VAL 36 9.894 7.856 10.027 266 1HG2 VAL 36 1HG2 VAL 36 12.956 8.814 7.448 267 2HG2 VAL 36 2HG2 VAL 36 12.644 9.462 9.058 268 3HG2 VAL 36 3HG2 VAL 36 11.842 10.165 7.652 Start of MODEL 7 1 1H ASP 1 1HT ASP 1 -10.788 8.277 -5.317 2 2H ASP 1 2HT ASP 1 -12.120 7.583 -6.109 3 3H ASP 1 3HT ASP 1 -10.558 6.974 -6.377 4 HA ASP 1 HA ASP 1 -11.918 6.908 -3.731 5 1HB ASP 1 1HB ASP 1 -12.137 4.432 -4.446 6 2HB ASP 1 2HB ASP 1 -13.226 5.587 -5.213 7 HD2 ASP 1 HD2 ASP 1 -11.567 5.287 -8.270 8 H CYS 2 H CYS 2 -9.672 7.621 -3.051 9 HA CYS 2 HA CYS 2 -7.337 6.057 -3.594 10 1HB CYS 2 1HB CYS 2 -6.437 7.757 -2.404 11 2HB CYS 2 2HB CYS 2 -8.063 8.404 -2.282 12 H VAL 3 H VAL 3 -6.182 4.871 -1.674 13 HA VAL 3 HA VAL 3 -8.174 3.162 -0.222 14 HB VAL 3 HB VAL 3 -5.578 2.246 -1.491 15 1HG1 VAL 3 1HG1 VAL 3 -6.900 0.038 -1.383 16 2HG1 VAL 3 2HG1 VAL 3 -7.998 0.891 -0.294 17 3HG1 VAL 3 3HG1 VAL 3 -6.302 0.685 0.143 18 1HG2 VAL 3 1HG2 VAL 3 -8.369 1.936 -2.632 19 2HG2 VAL 3 2HG2 VAL 3 -6.840 1.517 -3.403 20 3HG2 VAL 3 3HG2 VAL 3 -7.260 3.209 -3.143 21 H ARG 4 H ARG 4 -6.839 1.806 1.519 22 HA ARG 4 HA ARG 4 -4.894 3.682 2.827 23 1HB ARG 4 1HB ARG 4 -5.924 2.626 4.950 24 2HB ARG 4 2HB ARG 4 -6.926 3.759 4.042 25 1HG ARG 4 1HG ARG 4 -8.062 1.904 2.919 26 2HG ARG 4 2HG ARG 4 -7.019 0.742 3.738 27 1HD ARG 4 1HD ARG 4 -8.242 2.528 5.673 28 2HD ARG 4 2HD ARG 4 -9.478 1.720 4.689 29 HE ARG 4 HE ARG 4 -7.261 0.174 5.971 30 1HH1 ARG 4 1HH1 ARG 4 -10.510 1.040 6.222 31 2HH1 ARG 4 2HH1 ARG 4 -11.097 -0.575 6.438 32 1HH2 ARG 4 1HH2 ARG 4 -8.030 -2.060 5.804 33 2HH2 ARG 4 2HH2 ARG 4 -9.694 -2.330 6.202 34 H PHE 5 H PHE 5 -4.048 2.137 4.881 35 HA PHE 5 HA PHE 5 -1.930 0.621 4.034 36 1HB PHE 5 1HB PHE 5 -3.189 1.218 6.400 37 2HB PHE 5 2HB PHE 5 -3.365 -0.535 6.336 38 HD1 PHE 5 1HD PHE 5 -1.528 1.443 8.097 39 HD2 PHE 5 2HD PHE 5 -0.864 -1.181 4.765 40 HE1 PHE 5 1HE PHE 5 0.849 1.188 8.767 41 HE2 PHE 5 2HE PHE 5 1.508 -1.437 5.434 42 HZ PHE 5 HZ PHE 5 2.363 -0.249 7.431 43 H TRP 6 H TRP 6 -1.609 -1.366 3.102 44 HA TRP 6 HA TRP 6 -2.094 -3.468 2.149 45 1HB TRP 6 1HB TRP 6 -4.175 -3.519 4.350 46 2HB TRP 6 2HB TRP 6 -3.348 -4.901 3.628 47 HD1 TRP 6 HD TRP 6 -3.186 -2.853 6.590 48 HE1 TRP 6 1HE TRP 6 -0.847 -2.907 7.673 49 HE3 TRP 6 3HE TRP 6 -0.486 -4.885 2.763 50 HZ2 TRP 6 2HZ TRP 6 1.814 -3.703 7.007 51 HZ3 TRP 6 3HZ TRP 6 1.947 -5.280 3.014 52 HH2 TRP 6 HH TRP 6 3.101 -4.693 5.129 53 H GLY 7 H GLY 7 -3.159 -1.602 0.605 54 1HA GLY 7 1HA GLY 7 -5.950 -2.537 0.082 55 2HA GLY 7 2HA GLY 7 -5.416 -0.887 -0.253 56 H LYS 8 H LYS 8 -6.048 -3.729 -1.748 57 HA LYS 8 HA LYS 8 -4.094 -4.523 -3.463 58 1HB LYS 8 1HB LYS 8 -6.871 -4.558 -3.375 59 2HB LYS 8 2HB LYS 8 -6.524 -3.793 -4.926 60 1HG LYS 8 1HG LYS 8 -5.283 -5.655 -5.698 61 2HG LYS 8 2HG LYS 8 -5.110 -6.318 -4.073 62 1HD LYS 8 1HD LYS 8 -7.405 -6.964 -3.984 63 2HD LYS 8 2HD LYS 8 -7.805 -6.003 -5.407 64 1HE LYS 8 1HE LYS 8 -6.490 -7.484 -6.838 65 2HE LYS 8 2HE LYS 8 -5.947 -8.411 -5.423 66 1HZ LYS 8 1HZ LYS 8 -8.702 -8.138 -6.482 67 2HZ LYS 8 2HZ LYS 8 -8.393 -8.678 -4.900 68 3HZ LYS 8 3HZ LYS 8 -7.815 -9.562 -6.231 69 H CYS 9 H CYS 9 -2.650 -3.454 -4.732 70 HA CYS 9 HA CYS 9 -3.475 -1.017 -6.208 71 1HB CYS 9 1HB CYS 9 -2.758 -0.032 -4.193 72 2HB CYS 9 2HB CYS 9 -1.515 -1.251 -3.935 73 H SER 10 H SER 10 -2.641 -1.231 -8.249 74 HA SER 10 HA SER 10 0.110 -2.178 -8.669 75 1HB SER 10 1HB SER 10 -0.545 -4.142 -9.946 76 2HB SER 10 2HB SER 10 -1.323 -4.225 -8.367 77 HG SER 10 HG SER 10 -3.220 -3.874 -9.274 78 H GLN 11 H GLN 11 -1.722 0.171 -9.278 79 HA GLN 11 HA GLN 11 -0.892 0.508 -12.088 80 1HB GLN 11 1HB GLN 11 -3.550 -0.330 -11.261 81 2HB GLN 11 2HB GLN 11 -3.616 1.213 -12.114 82 1HG GLN 11 1HG GLN 11 -2.748 0.321 -14.080 83 2HG GLN 11 2HG GLN 11 -1.924 -0.993 -13.239 84 1HE2 GLN 11 1HE2 GLN 11 -5.351 -0.053 -12.812 85 2HE2 GLN 11 2HE2 GLN 11 -5.989 -1.516 -13.390 86 H THR 12 H THR 12 0.107 2.482 -11.793 87 HA THR 12 HA THR 12 0.436 4.711 -11.043 88 HB THR 12 HB THR 12 -1.516 6.092 -11.705 89 HG1 THR 12 1HG THR 12 -3.423 5.252 -11.632 90 1HG2 THR 12 1HG2 THR 12 -0.021 5.157 -13.442 91 2HG2 THR 12 2HG2 THR 12 -1.680 5.300 -14.023 92 3HG2 THR 12 3HG2 THR 12 -1.050 3.726 -13.542 93 H SER 13 H SER 13 0.212 3.154 -8.794 94 HA SER 13 HA SER 13 -0.505 3.142 -6.535 95 1HB SER 13 1HB SER 13 0.715 5.092 -6.278 96 2HB SER 13 2HB SER 13 -0.196 5.943 -7.522 97 HG SER 13 HG SER 13 -1.645 6.515 -6.079 98 H ASP 14 H ASP 14 -2.551 2.056 -6.727 99 HA ASP 14 HA ASP 14 -4.978 3.584 -7.378 100 1HB ASP 14 1HB ASP 14 -4.188 0.992 -7.624 101 2HB ASP 14 2HB ASP 14 -5.105 0.895 -6.120 102 HD2 ASP 14 HD2 ASP 14 -7.068 1.739 -9.447 103 H CYS 15 H CYS 15 -3.073 3.635 -4.735 104 HA CYS 15 HA CYS 15 -5.319 3.613 -2.757 105 1HB CYS 15 1HB CYS 15 -3.442 3.422 -1.128 106 2HB CYS 15 2HB CYS 15 -3.412 2.128 -2.329 107 H CYS 16 H CYS 16 -4.160 5.224 -0.827 108 HA CYS 16 HA CYS 16 -4.657 7.903 -1.887 109 1HB CYS 16 1HB CYS 16 -4.603 6.499 0.607 110 2HB CYS 16 2HB CYS 16 -3.573 7.923 0.733 111 HA PRO 17 HA PRO 17 -0.526 9.117 -2.835 112 1HB PRO 17 1HB PRO 17 -0.844 11.713 -1.631 113 2HB PRO 17 2HB PRO 17 -0.947 11.292 -3.347 114 1HG PRO 17 1HG PRO 17 -3.085 12.044 -1.593 115 2HG PRO 17 2HG PRO 17 -3.191 11.599 -3.298 116 1HD PRO 17 1HD PRO 17 -4.066 10.071 -1.009 117 2HD PRO 17 2HD PRO 17 -4.179 9.626 -2.730 118 H HIS 18 H HIS 18 -1.752 8.971 0.353 119 HA HIS 18 HA HIS 18 0.758 9.825 1.644 120 1HB HIS 18 1HB HIS 18 -2.015 9.603 2.245 121 2HB HIS 18 2HB HIS 18 -1.121 8.650 3.428 122 HD1 HIS 18 1HD HIS 18 -0.153 12.180 1.850 123 HD2 HIS 18 2HD HIS 18 -0.801 10.135 5.429 124 HE1 HIS 18 1HE HIS 18 -0.018 12.459 6.066 125 HE2 HIS 18 2HE HIS 18 -0.020 12.459 6.065 126 H LEU 19 H LEU 19 -0.049 7.103 0.051 127 HA LEU 19 HA LEU 19 1.497 5.362 1.941 128 1HB LEU 19 1HB LEU 19 -0.888 4.621 0.212 129 2HB LEU 19 2HB LEU 19 -0.041 3.547 1.329 130 HG LEU 19 HG LEU 19 -0.604 5.604 2.999 131 1HD1 LEU 19 1HD1 LEU 19 -2.213 6.046 0.661 132 2HD1 LEU 19 2HD1 LEU 19 -3.268 5.618 2.008 133 3HD1 LEU 19 3HD1 LEU 19 -2.163 6.985 2.151 134 1HD2 LEU 19 1HD2 LEU 19 -1.712 2.980 2.386 135 2HD2 LEU 19 2HD2 LEU 19 -2.933 4.050 3.078 136 3HD2 LEU 19 3HD2 LEU 19 -1.436 3.734 3.956 137 H ALA 20 H ALA 20 2.123 3.251 0.547 138 HA ALA 20 HA ALA 20 2.965 4.121 -2.191 139 1HB ALA 20 1HB ALA 20 4.585 3.134 0.149 140 2HB ALA 20 2HB ALA 20 5.157 2.855 -1.496 141 3HB ALA 20 3HB ALA 20 4.905 4.503 -0.917 142 H CYS 21 H CYS 21 3.179 2.347 -3.679 143 HA CYS 21 HA CYS 21 1.590 -0.013 -2.973 144 1HB CYS 21 1HB CYS 21 1.878 1.495 -5.179 145 2HB CYS 21 2HB CYS 21 3.103 0.279 -5.533 146 H LYS 22 H LYS 22 3.081 -0.937 -1.360 147 HA LYS 22 HA LYS 22 5.083 -2.720 -2.596 148 1HB LYS 22 1HB LYS 22 6.870 -1.841 -1.075 149 2HB LYS 22 2HB LYS 22 6.319 -0.634 -2.237 150 1HG LYS 22 1HG LYS 22 4.635 0.056 -0.374 151 2HG LYS 22 2HG LYS 22 5.717 -0.820 0.707 152 1HD LYS 22 1HD LYS 22 7.229 0.888 -1.078 153 2HD LYS 22 2HD LYS 22 6.025 1.821 -0.192 154 1HE LYS 22 1HE LYS 22 7.844 1.823 1.304 155 2HE LYS 22 2HE LYS 22 6.901 0.434 1.882 156 1HZ LYS 22 1HZ LYS 22 8.208 -1.026 0.517 157 2HZ LYS 22 2HZ LYS 22 9.260 -0.118 1.493 158 3HZ LYS 22 3HZ LYS 22 9.065 0.277 -0.148 159 H SER 23 H SER 23 3.615 -4.348 -1.721 160 HA SER 23 HA SER 23 3.119 -4.399 1.179 161 1HB SER 23 1HB SER 23 2.427 -6.844 -0.089 162 2HB SER 23 2HB SER 23 1.348 -5.552 0.420 163 HG SER 23 HG SER 23 2.392 -6.158 -2.083 164 H LYS 24 H LYS 24 3.649 -6.391 2.415 165 HA LYS 24 HA LYS 24 6.216 -7.670 1.531 166 1HB LYS 24 1HB LYS 24 5.478 -7.010 4.389 167 2HB LYS 24 2HB LYS 24 7.079 -7.323 3.718 168 1HG LYS 24 1HG LYS 24 6.228 -5.168 2.220 169 2HG LYS 24 2HG LYS 24 5.545 -4.818 3.809 170 1HD LYS 24 1HD LYS 24 7.616 -3.960 4.238 171 2HD LYS 24 2HD LYS 24 8.044 -5.650 4.510 172 1HE LYS 24 1HE LYS 24 8.462 -5.686 1.911 173 2HE LYS 24 2HE LYS 24 8.605 -3.928 2.109 174 1HZ LYS 24 1HZ LYS 24 10.721 -4.547 2.650 175 2HZ LYS 24 2HZ LYS 24 10.253 -6.066 3.254 176 3HZ LYS 24 3HZ LYS 24 10.006 -4.666 4.184 177 H TRP 25 H TRP 25 3.379 -8.514 1.333 178 HA TRP 25 HA TRP 25 3.538 -11.236 2.026 179 1HB TRP 25 1HB TRP 25 3.638 -10.794 4.311 180 2HB TRP 25 2HB TRP 25 2.632 -9.359 4.186 181 HD1 TRP 25 HD TRP 25 0.683 -9.959 5.762 182 HE1 TRP 25 1HE TRP 25 -1.075 -11.842 5.827 183 HE3 TRP 25 3HE TRP 25 2.553 -13.039 2.141 184 HZ2 TRP 25 2HZ TRP 25 -1.616 -14.327 4.519 185 HZ3 TRP 25 3HZ TRP 25 1.395 -15.157 1.572 186 HH2 TRP 25 HH TRP 25 -0.685 -15.803 2.756 187 HA PRO 26 HA PRO 26 -1.165 -9.997 1.388 188 1HB PRO 26 1HB PRO 26 -1.121 -7.230 0.603 189 2HB PRO 26 2HB PRO 26 -1.925 -7.943 2.005 190 1HG PRO 26 1HG PRO 26 0.493 -6.340 1.923 191 2HG PRO 26 2HG PRO 26 -0.414 -6.897 3.332 192 1HD PRO 26 1HD PRO 26 2.127 -7.816 2.501 193 2HD PRO 26 2HD PRO 26 1.086 -8.573 3.730 194 H ARG 27 H ARG 27 1.549 -8.481 -0.231 195 HA ARG 27 HA ARG 27 2.233 -8.474 -2.478 196 1HB ARG 27 1HB ARG 27 0.400 -10.835 -2.188 197 2HB ARG 27 2HB ARG 27 1.049 -10.431 -3.776 198 1HG ARG 27 1HG ARG 27 2.639 -11.010 -1.263 199 2HG ARG 27 2HG ARG 27 2.546 -12.015 -2.709 200 1HD ARG 27 1HD ARG 27 3.904 -9.332 -2.376 201 2HD ARG 27 2HD ARG 27 4.577 -10.843 -3.020 202 HE ARG 27 HE ARG 27 2.592 -9.123 -4.447 203 1HH1 ARG 27 1HH2 ARG 27 2.528 -12.090 -5.081 204 2HH1 ARG 27 2HH2 ARG 27 3.587 -12.168 -6.451 205 1HH2 ARG 27 1HH1 ARG 27 4.972 -9.037 -5.892 206 2HH2 ARG 27 2HH1 ARG 27 4.972 -10.436 -6.910 207 H ASN 28 H ASN 28 1.666 -6.908 -3.881 208 HA ASN 28 HA ASN 28 0.384 -5.715 -5.465 209 1HB ASN 28 1HB ASN 28 -0.522 -8.255 -5.552 210 2HB ASN 28 2HB ASN 28 -1.989 -7.446 -5.003 211 1HD2 ASN 28 1HD2 ASN 28 -3.257 -7.187 -6.860 212 2HD2 ASN 28 2HD2 ASN 28 -2.702 -6.534 -8.325 213 H ILE 29 H ILE 29 0.442 -4.435 -3.082 214 HA ILE 29 HA ILE 29 -2.262 -3.263 -2.938 215 HB ILE 29 HB ILE 29 -2.572 -3.640 -0.607 216 1HG1 ILE 29 1HG1 ILE 29 -0.751 -5.201 0.515 217 2HG1 ILE 29 2HG1 ILE 29 0.292 -4.564 -0.750 218 1HG2 ILE 29 1HG2 ILE 29 -3.140 -5.532 -2.150 219 2HG2 ILE 29 2HG2 ILE 29 -2.727 -6.083 -0.527 220 3HG2 ILE 29 3HG2 ILE 29 -1.552 -6.231 -1.833 221 1HD1 ILE 29 1HD1 ILE 29 -1.304 -2.524 0.669 222 2HD1 ILE 29 2HD1 ILE 29 -0.102 -3.344 1.663 223 3HD1 ILE 29 3HD1 ILE 29 0.395 -2.497 0.198 224 H CYS 30 H CYS 30 -2.045 -1.600 -0.871 225 HA CYS 30 HA CYS 30 0.511 -0.101 -1.326 226 1HB CYS 30 1HB CYS 30 -1.730 0.633 -2.410 227 2HB CYS 30 2HB CYS 30 -2.199 1.103 -0.775 228 H VAL 31 H VAL 31 1.615 0.003 0.593 229 HA VAL 31 HA VAL 31 0.082 -0.175 3.147 230 HB VAL 31 HB VAL 31 2.416 -0.577 4.047 231 1HG1 VAL 31 1HG1 VAL 31 1.543 -2.380 1.776 232 2HG1 VAL 31 2HG1 VAL 31 0.851 -2.403 3.397 233 3HG1 VAL 31 3HG1 VAL 31 2.541 -2.842 3.154 234 1HG2 VAL 31 1HG2 VAL 31 3.262 0.616 1.780 235 2HG2 VAL 31 2HG2 VAL 31 3.344 -1.068 1.263 236 3HG2 VAL 31 3HG2 VAL 31 4.257 -0.534 2.675 237 H TRP 32 H TRP 32 0.012 1.525 4.550 238 HA TRP 32 HA TRP 32 0.432 4.184 3.888 239 1HB TRP 32 1HB TRP 32 -0.647 4.008 5.895 240 2HB TRP 32 2HB TRP 32 0.151 2.486 6.268 241 HD1 TRP 32 HD TRP 32 2.035 2.534 7.993 242 HE1 TRP 32 1HE TRP 32 3.288 4.382 9.272 243 HE3 TRP 32 3HE TRP 32 0.210 6.649 5.587 244 HZ2 TRP 32 2HZ TRP 32 3.486 7.247 9.275 245 HZ3 TRP 32 3HZ TRP 32 0.944 8.923 6.242 246 HH2 TRP 32 HH TRP 32 2.580 9.228 8.082 247 H ASP 33 H ASP 33 2.220 5.669 4.318 248 HA ASP 33 HA ASP 33 4.852 4.500 3.842 249 1HB ASP 33 1HB ASP 33 4.025 6.620 2.847 250 2HB ASP 33 2HB ASP 33 3.955 7.337 4.457 251 HD2 ASP 33 HD2 ASP 33 7.341 7.427 2.636 252 H GLY 34 H GLY 34 4.885 7.172 6.036 253 1HA GLY 34 1HA GLY 34 5.654 7.367 8.237 254 2HA GLY 34 2HA GLY 34 4.871 5.816 8.539 255 H SER 35 H SER 35 6.113 3.893 8.345 256 HA SER 35 HA SER 35 8.997 4.285 8.773 257 1HB SER 35 1HB SER 35 8.891 2.073 9.589 258 2HB SER 35 2HB SER 35 7.290 2.705 9.956 259 HG SER 35 HG SER 35 6.459 1.595 8.273 260 H VAL 36 H VAL 36 9.023 5.130 6.353 261 HA VAL 36 HA VAL 36 9.172 2.874 4.412 262 HB VAL 36 HB VAL 36 7.858 4.944 3.933 263 1HG1 VAL 36 1HG1 VAL 36 10.255 6.559 3.396 264 2HG1 VAL 36 2HG1 VAL 36 9.996 6.234 5.111 265 3HG1 VAL 36 3HG1 VAL 36 8.736 7.025 4.163 266 1HG2 VAL 36 1HG2 VAL 36 10.063 3.881 2.291 267 2HG2 VAL 36 2HG2 VAL 36 9.520 5.489 1.807 268 3HG2 VAL 36 3HG2 VAL 36 8.373 4.150 1.865 Start of MODEL 8 1 1H ASP 1 1HT ASP 1 -12.378 8.309 -3.305 2 2H ASP 1 2HT ASP 1 -13.016 7.592 -4.709 3 3H ASP 1 3HT ASP 1 -11.335 7.752 -4.521 4 HA ASP 1 HA ASP 1 -12.761 6.239 -2.461 5 1HB ASP 1 1HB ASP 1 -12.586 4.254 -4.078 6 2HB ASP 1 2HB ASP 1 -13.856 5.427 -4.432 7 HD2 ASP 1 HD2 ASP 1 -10.765 5.219 -6.887 8 H CYS 2 H CYS 2 -10.440 7.492 -1.982 9 HA CYS 2 HA CYS 2 -8.002 6.362 -2.888 10 1HB CYS 2 1HB CYS 2 -8.992 8.123 -0.846 11 2HB CYS 2 2HB CYS 2 -7.823 7.025 -0.119 12 H VAL 3 H VAL 3 -6.574 4.884 -1.677 13 HA VAL 3 HA VAL 3 -8.119 2.727 -0.283 14 HB VAL 3 HB VAL 3 -5.463 2.441 -1.703 15 1HG1 VAL 3 1HG1 VAL 3 -7.700 0.439 -1.427 16 2HG1 VAL 3 2HG1 VAL 3 -6.508 0.664 -0.148 17 3HG1 VAL 3 3HG1 VAL 3 -5.994 0.139 -1.751 18 1HG2 VAL 3 1HG2 VAL 3 -7.380 1.476 -3.452 19 2HG2 VAL 3 2HG2 VAL 3 -6.546 3.020 -3.622 20 3HG2 VAL 3 3HG2 VAL 3 -8.125 2.955 -2.844 21 H ARG 4 H ARG 4 -7.348 2.078 1.731 22 HA ARG 4 HA ARG 4 -5.215 3.765 2.928 23 1HB ARG 4 1HB ARG 4 -6.200 2.808 5.039 24 2HB ARG 4 2HB ARG 4 -7.370 3.669 4.039 25 1HG ARG 4 1HG ARG 4 -8.537 1.776 3.543 26 2HG ARG 4 2HG ARG 4 -7.079 0.790 3.424 27 1HD ARG 4 1HD ARG 4 -7.958 -0.087 5.387 28 2HD ARG 4 2HD ARG 4 -7.045 1.267 6.081 29 HE ARG 4 HE ARG 4 -9.599 2.229 5.246 30 1HH1 ARG 4 1HH1 ARG 4 -8.166 0.078 7.532 31 2HH1 ARG 4 2HH1 ARG 4 -9.357 0.371 8.753 32 1HH2 ARG 4 1HH2 ARG 4 -11.130 2.668 6.853 33 2HH2 ARG 4 2HH2 ARG 4 -11.033 1.836 8.370 34 H PHE 5 H PHE 5 -4.353 2.191 4.962 35 HA PHE 5 HA PHE 5 -2.179 0.767 4.102 36 1HB PHE 5 1HB PHE 5 -3.477 1.264 6.466 37 2HB PHE 5 2HB PHE 5 -3.611 -0.490 6.351 38 HD1 PHE 5 1HD PHE 5 -1.168 -1.266 4.960 39 HD2 PHE 5 2HD PHE 5 -1.753 1.706 8.004 40 HE1 PHE 5 1HE PHE 5 1.204 -1.494 5.636 41 HE2 PHE 5 2HE PHE 5 0.623 1.477 8.679 42 HZ PHE 5 HZ PHE 5 2.100 -0.121 7.494 43 H TRP 6 H TRP 6 -1.766 -1.221 3.200 44 HA TRP 6 HA TRP 6 -2.190 -3.271 2.117 45 1HB TRP 6 1HB TRP 6 -4.271 -3.497 4.314 46 2HB TRP 6 2HB TRP 6 -3.381 -4.812 3.541 47 HD1 TRP 6 HD TRP 6 -3.300 -2.766 6.540 48 HE1 TRP 6 1HE TRP 6 -0.976 -2.805 7.655 49 HE3 TRP 6 3HE TRP 6 -0.542 -4.798 2.754 50 HZ2 TRP 6 2HZ TRP 6 1.699 -3.590 7.025 51 HZ3 TRP 6 3HZ TRP 6 1.890 -5.180 3.036 52 HH2 TRP 6 HH TRP 6 3.013 -4.581 5.165 53 H GLY 7 H GLY 7 -3.105 -1.999 0.337 54 1HA GLY 7 1HA GLY 7 -5.937 -2.747 -0.145 55 2HA GLY 7 2HA GLY 7 -5.419 -1.087 -0.462 56 H LYS 8 H LYS 8 -5.920 -3.966 -1.950 57 HA LYS 8 HA LYS 8 -3.909 -4.737 -3.599 58 1HB LYS 8 1HB LYS 8 -6.746 -4.649 -3.650 59 2HB LYS 8 2HB LYS 8 -6.194 -4.161 -5.252 60 1HG LYS 8 1HG LYS 8 -6.013 -6.390 -5.645 61 2HG LYS 8 2HG LYS 8 -4.523 -6.270 -4.708 62 1HD LYS 8 1HD LYS 8 -5.558 -7.041 -2.734 63 2HD LYS 8 2HD LYS 8 -7.176 -6.709 -3.348 64 1HE LYS 8 1HE LYS 8 -5.452 -8.684 -4.821 65 2HE LYS 8 2HE LYS 8 -6.287 -9.194 -3.341 66 1HZ LYS 8 1HZ LYS 8 -7.398 -8.393 -5.906 67 2HZ LYS 8 2HZ LYS 8 -8.204 -7.788 -4.537 68 3HZ LYS 8 3HZ LYS 8 -8.018 -9.463 -4.746 69 H CYS 9 H CYS 9 -2.473 -3.726 -4.896 70 HA CYS 9 HA CYS 9 -3.250 -1.337 -6.467 71 1HB CYS 9 1HB CYS 9 -2.576 -0.246 -4.489 72 2HB CYS 9 2HB CYS 9 -1.371 -1.473 -4.118 73 H SER 10 H SER 10 -2.500 -1.934 -8.492 74 HA SER 10 HA SER 10 0.327 -2.637 -8.828 75 1HB SER 10 1HB SER 10 0.036 -4.877 -9.442 76 2HB SER 10 2HB SER 10 -1.114 -4.703 -8.120 77 HG SER 10 HG SER 10 -2.528 -3.996 -10.067 78 H GLN 11 H GLN 11 -1.350 -0.507 -9.832 79 HA GLN 11 HA GLN 11 -0.972 -0.968 -12.742 80 1HB GLN 11 1HB GLN 11 -3.350 -1.574 -11.783 81 2HB GLN 11 2HB GLN 11 -3.574 0.174 -11.756 82 1HG GLN 11 1HG GLN 11 -3.814 0.269 -13.998 83 2HG GLN 11 2HG GLN 11 -2.381 -0.731 -14.259 84 1HE2 GLN 11 1HE2 GLN 11 -2.965 -2.557 -15.440 85 2HE2 GLN 11 2HE2 GLN 11 -4.384 -3.456 -15.207 86 H THR 12 H THR 12 -2.682 1.471 -10.755 87 HA THR 12 HA THR 12 -0.574 3.455 -11.035 88 HB THR 12 HB THR 12 -1.297 3.445 -13.329 89 HG1 THR 12 1HG THR 12 -1.074 5.517 -12.744 90 1HG2 THR 12 1HG2 THR 12 -3.478 2.264 -12.784 91 2HG2 THR 12 2HG2 THR 12 -3.594 3.521 -14.015 92 3HG2 THR 12 3HG2 THR 12 -4.137 3.847 -12.369 93 H SER 13 H SER 13 -0.849 4.619 -9.184 94 HA SER 13 HA SER 13 -1.916 5.614 -7.321 95 1HB SER 13 1HB SER 13 -2.525 6.931 -9.487 96 2HB SER 13 2HB SER 13 -4.119 6.205 -9.295 97 HG SER 13 HG SER 13 -2.710 7.755 -7.371 98 H ASP 14 H ASP 14 -2.328 3.075 -6.862 99 HA ASP 14 HA ASP 14 -5.233 2.439 -6.874 100 1HB ASP 14 1HB ASP 14 -2.650 1.027 -6.734 101 2HB ASP 14 2HB ASP 14 -3.884 0.364 -5.661 102 HD2 ASP 14 HD2 ASP 14 -4.177 -0.600 -9.329 103 H CYS 15 H CYS 15 -3.828 4.513 -5.105 104 HA CYS 15 HA CYS 15 -5.290 3.978 -2.667 105 1HB CYS 15 1HB CYS 15 -3.156 3.778 -1.278 106 2HB CYS 15 2HB CYS 15 -3.546 2.377 -2.275 107 H CYS 16 H CYS 16 -4.264 5.647 -0.879 108 HA CYS 16 HA CYS 16 -4.363 8.258 -2.191 109 1HB CYS 16 1HB CYS 16 -4.643 7.093 0.429 110 2HB CYS 16 2HB CYS 16 -3.574 8.494 0.501 111 HA PRO 17 HA PRO 17 -0.121 9.138 -2.843 112 1HB PRO 17 1HB PRO 17 -0.294 11.766 -1.677 113 2HB PRO 17 2HB PRO 17 -0.318 11.335 -3.392 114 1HG PRO 17 1HG PRO 17 -2.503 12.259 -1.769 115 2HG PRO 17 2HG PRO 17 -2.522 11.848 -3.485 116 1HD PRO 17 1HD PRO 17 -3.711 10.382 -1.319 117 2HD PRO 17 2HD PRO 17 -3.671 9.930 -3.041 118 H HIS 18 H HIS 18 -1.521 9.169 0.282 119 HA HIS 18 HA HIS 18 0.977 9.828 1.688 120 1HB HIS 18 1HB HIS 18 -1.830 9.798 2.155 121 2HB HIS 18 2HB HIS 18 -1.062 8.790 3.382 122 HD1 HIS 18 1HD HIS 18 0.027 12.311 1.847 123 HD2 HIS 18 2HD HIS 18 -0.530 10.180 5.391 124 HE1 HIS 18 1HE HIS 18 0.343 12.464 6.059 125 HE2 HIS 18 2HE HIS 18 0.340 12.463 6.060 126 H LEU 19 H LEU 19 0.429 7.286 -0.052 127 HA LEU 19 HA LEU 19 1.624 5.385 1.919 128 1HB LEU 19 1HB LEU 19 -0.720 4.834 0.068 129 2HB LEU 19 2HB LEU 19 0.022 3.668 1.165 130 HG LEU 19 HG LEU 19 -0.495 5.712 2.886 131 1HD1 LEU 19 1HD1 LEU 19 -2.639 6.683 2.403 132 2HD1 LEU 19 2HD1 LEU 19 -1.649 6.912 0.962 133 3HD1 LEU 19 3HD1 LEU 19 -2.865 5.637 1.002 134 1HD2 LEU 19 1HD2 LEU 19 -1.432 3.099 2.363 135 2HD2 LEU 19 2HD2 LEU 19 -2.872 4.086 2.609 136 3HD2 LEU 19 3HD2 LEU 19 -1.626 4.018 3.855 137 H ALA 20 H ALA 20 2.052 3.223 0.454 138 HA ALA 20 HA ALA 20 3.105 4.023 -2.220 139 1HB ALA 20 1HB ALA 20 4.822 4.301 -0.377 140 2HB ALA 20 2HB ALA 20 4.700 2.566 -0.089 141 3HB ALA 20 3HB ALA 20 5.297 3.162 -1.637 142 H CYS 21 H CYS 21 3.478 2.120 -3.603 143 HA CYS 21 HA CYS 21 1.668 -0.113 -2.921 144 1HB CYS 21 1HB CYS 21 2.033 1.267 -5.157 145 2HB CYS 21 2HB CYS 21 3.316 0.088 -5.422 146 H LYS 22 H LYS 22 3.427 -0.630 -1.121 147 HA LYS 22 HA LYS 22 5.346 -2.614 -2.300 148 1HB LYS 22 1HB LYS 22 5.861 -0.968 0.185 149 2HB LYS 22 2HB LYS 22 7.030 -1.836 -0.811 150 1HG LYS 22 1HG LYS 22 5.856 -0.100 -2.618 151 2HG LYS 22 2HG LYS 22 5.943 0.864 -1.144 152 1HD LYS 22 1HD LYS 22 8.362 -0.732 -1.777 153 2HD LYS 22 2HD LYS 22 8.019 0.608 -2.875 154 1HE LYS 22 1HE LYS 22 7.991 2.193 -1.034 155 2HE LYS 22 2HE LYS 22 8.140 0.879 0.150 156 1HZ LYS 22 1HZ LYS 22 10.199 0.210 -1.097 157 2HZ LYS 22 2HZ LYS 22 10.323 1.665 -0.228 158 3HZ LYS 22 3HZ LYS 22 10.109 1.694 -1.914 159 H SER 23 H SER 23 4.266 -4.521 -1.728 160 HA SER 23 HA SER 23 3.379 -4.783 1.117 161 1HB SER 23 1HB SER 23 2.341 -6.823 -0.584 162 2HB SER 23 2HB SER 23 1.468 -5.512 0.195 163 HG SER 23 HG SER 23 2.481 -5.724 -2.394 164 H LYS 24 H LYS 24 3.532 -7.081 1.933 165 HA LYS 24 HA LYS 24 5.738 -8.687 0.733 166 1HB LYS 24 1HB LYS 24 5.617 -7.949 3.671 167 2HB LYS 24 2HB LYS 24 6.967 -8.670 2.792 168 1HG LYS 24 1HG LYS 24 6.839 -6.493 1.341 169 2HG LYS 24 2HG LYS 24 5.967 -5.836 2.726 170 1HD LYS 24 1HD LYS 24 8.107 -5.313 3.393 171 2HD LYS 24 2HD LYS 24 8.024 -6.951 4.041 172 1HE LYS 24 1HE LYS 24 8.940 -7.708 1.736 173 2HE LYS 24 2HE LYS 24 9.380 -6.004 1.512 174 1HZ LYS 24 1HZ LYS 24 10.883 -6.069 3.181 175 2HZ LYS 24 2HZ LYS 24 10.929 -7.726 2.812 176 3HZ LYS 24 3HZ LYS 24 9.987 -7.167 4.111 177 H TRP 25 H TRP 25 2.922 -9.128 0.760 178 HA TRP 25 HA TRP 25 2.637 -11.792 1.536 179 1HB TRP 25 1HB TRP 25 3.023 -11.341 3.801 180 2HB TRP 25 2HB TRP 25 2.196 -9.792 3.743 181 HD1 TRP 25 HD TRP 25 0.185 -10.027 5.302 182 HE1 TRP 25 1HE TRP 25 -1.738 -11.724 5.572 183 HE3 TRP 25 3HE TRP 25 1.680 -13.594 1.965 184 HZ2 TRP 25 2HZ TRP 25 -2.533 -14.260 4.515 185 HZ3 TRP 25 3HZ TRP 25 0.323 -15.637 1.618 186 HH2 TRP 25 HH TRP 25 -1.780 -15.976 2.885 187 HA PRO 26 HA PRO 26 -1.798 -9.713 1.262 188 1HB PRO 26 1HB PRO 26 -1.316 -7.041 0.311 189 2HB PRO 26 2HB PRO 26 -2.114 -7.532 1.809 190 1HG PRO 26 1HG PRO 26 0.529 -6.405 1.461 191 2HG PRO 26 2HG PRO 26 -0.325 -6.759 2.964 192 1HD PRO 26 1HD PRO 26 1.922 -8.132 1.931 193 2HD PRO 26 2HD PRO 26 0.913 -8.639 3.303 194 H ARG 27 H ARG 27 1.024 -9.292 -0.655 195 HA ARG 27 HA ARG 27 1.447 -9.663 -2.927 196 1HB ARG 27 1HB ARG 27 -1.201 -10.949 -2.387 197 2HB ARG 27 2HB ARG 27 -0.649 -10.832 -4.056 198 1HG ARG 27 1HG ARG 27 1.486 -11.912 -3.408 199 2HG ARG 27 2HG ARG 27 0.885 -12.078 -1.758 200 1HD ARG 27 1HD ARG 27 -0.680 -13.185 -4.094 201 2HD ARG 27 2HD ARG 27 0.597 -14.131 -3.305 202 HE ARG 27 HE ARG 27 -0.961 -13.088 -1.222 203 1HH1 ARG 27 1HH2 ARG 27 -3.143 -13.534 -3.308 204 2HH1 ARG 27 2HH2 ARG 27 -3.661 -15.138 -2.910 205 1HH2 ARG 27 1HH1 ARG 27 -0.866 -15.846 -0.983 206 2HH2 ARG 27 2HH1 ARG 27 -2.370 -16.448 -1.594 207 H ASN 28 H ASN 28 1.588 -7.481 -3.550 208 HA ASN 28 HA ASN 28 1.036 -5.663 -4.936 209 1HB ASN 28 1HB ASN 28 -0.535 -7.941 -5.744 210 2HB ASN 28 2HB ASN 28 -1.459 -6.458 -5.989 211 1HD2 ASN 28 1HD2 ASN 28 0.270 -8.392 -7.825 212 2HD2 ASN 28 2HD2 ASN 28 1.159 -7.290 -8.762 213 H ILE 29 H ILE 29 0.631 -4.278 -3.075 214 HA ILE 29 HA ILE 29 -2.123 -3.260 -3.020 215 HB ILE 29 HB ILE 29 -2.483 -3.574 -0.673 216 1HG1 ILE 29 1HG1 ILE 29 -0.626 -5.111 0.477 217 2HG1 ILE 29 2HG1 ILE 29 0.402 -4.381 -0.755 218 1HG2 ILE 29 1HG2 ILE 29 -1.417 -6.190 -1.793 219 2HG2 ILE 29 2HG2 ILE 29 -3.001 -5.511 -2.176 220 3HG2 ILE 29 3HG2 ILE 29 -2.626 -6.003 -0.527 221 1HD1 ILE 29 1HD1 ILE 29 -1.330 -2.440 0.605 222 2HD1 ILE 29 2HD1 ILE 29 -0.189 -3.240 1.687 223 3HD1 ILE 29 3HD1 ILE 29 0.399 -2.364 0.275 224 H CYS 30 H CYS 30 -2.034 -1.530 -1.004 225 HA CYS 30 HA CYS 30 0.497 0.020 -1.383 226 1HB CYS 30 1HB CYS 30 -1.895 0.608 -2.428 227 2HB CYS 30 2HB CYS 30 -2.134 1.316 -0.829 228 H VAL 31 H VAL 31 1.550 -0.009 0.595 229 HA VAL 31 HA VAL 31 -0.072 -0.096 3.089 230 HB VAL 31 HB VAL 31 2.168 -0.562 4.101 231 1HG1 VAL 31 1HG1 VAL 31 1.628 -2.274 1.660 232 2HG1 VAL 31 2HG1 VAL 31 0.676 -2.358 3.141 233 3HG1 VAL 31 3HG1 VAL 31 2.389 -2.778 3.171 234 1HG2 VAL 31 1HG2 VAL 31 3.343 0.803 2.254 235 2HG2 VAL 31 2HG2 VAL 31 3.204 -0.649 1.263 236 3HG2 VAL 31 3HG2 VAL 31 4.126 -0.692 2.766 237 H TRP 32 H TRP 32 -0.094 1.599 4.538 238 HA TRP 32 HA TRP 32 0.269 4.258 3.835 239 1HB TRP 32 1HB TRP 32 -0.738 4.133 5.878 240 2HB TRP 32 2HB TRP 32 0.048 2.601 6.245 241 HD1 TRP 32 HD TRP 32 2.018 2.635 7.883 242 HE1 TRP 32 1HE TRP 32 3.316 4.476 9.130 243 HE3 TRP 32 3HE TRP 32 0.104 6.767 5.575 244 HZ2 TRP 32 2HZ TRP 32 3.516 7.335 9.143 245 HZ3 TRP 32 3HZ TRP 32 0.866 9.034 6.221 246 HH2 TRP 32 HH TRP 32 2.568 9.322 8.000 247 H ASP 33 H ASP 33 2.027 5.798 4.354 248 HA ASP 33 HA ASP 33 4.675 4.695 3.749 249 1HB ASP 33 1HB ASP 33 3.696 6.837 2.852 250 2HB ASP 33 2HB ASP 33 3.806 7.514 4.478 251 HD2 ASP 33 HD2 ASP 33 7.092 8.279 3.939 252 H GLY 34 H GLY 34 5.039 7.313 5.863 253 1HA GLY 34 1HA GLY 34 5.346 7.380 8.249 254 2HA GLY 34 2HA GLY 34 5.230 5.621 8.288 255 H SER 35 H SER 35 7.276 7.459 6.066 256 HA SER 35 HA SER 35 9.611 5.924 6.989 257 1HB SER 35 1HB SER 35 10.629 7.392 5.089 258 2HB SER 35 2HB SER 35 9.428 6.180 4.649 259 HG SER 35 HG SER 35 9.338 8.802 4.276 260 H VAL 36 H VAL 36 9.430 7.052 9.207 261 HA VAL 36 HA VAL 36 10.817 9.715 9.128 262 HB VAL 36 HB VAL 36 8.985 8.559 11.252 263 1HG1 VAL 36 1HG1 VAL 36 9.408 11.477 10.918 264 2HG1 VAL 36 2HG1 VAL 36 10.793 10.564 11.518 265 3HG1 VAL 36 3HG1 VAL 36 9.263 10.521 12.393 266 1HG2 VAL 36 1HG2 VAL 36 8.373 9.651 8.665 267 2HG2 VAL 36 2HG2 VAL 36 7.819 10.778 9.904 268 3HG2 VAL 36 3HG2 VAL 36 7.254 9.108 9.917 Start of MODEL 9 1 1H ASP 1 1HT ASP 1 -10.495 6.492 -6.816 2 2H ASP 1 2HT ASP 1 -10.737 8.124 -6.409 3 3H ASP 1 3HT ASP 1 -12.070 7.118 -6.717 4 HA ASP 1 HA ASP 1 -11.464 7.641 -4.274 5 1HB ASP 1 1HB ASP 1 -12.054 4.961 -5.548 6 2HB ASP 1 2HB ASP 1 -12.173 5.218 -3.809 7 HD2 ASP 1 HD2 ASP 1 -15.403 6.006 -5.214 8 H CYS 2 H CYS 2 -9.808 7.457 -2.817 9 HA CYS 2 HA CYS 2 -7.359 6.009 -3.621 10 1HB CYS 2 1HB CYS 2 -6.375 7.662 -2.428 11 2HB CYS 2 2HB CYS 2 -7.963 8.406 -2.368 12 H VAL 3 H VAL 3 -6.233 4.774 -1.748 13 HA VAL 3 HA VAL 3 -8.276 3.120 -0.295 14 HB VAL 3 HB VAL 3 -5.587 2.213 -1.353 15 1HG1 VAL 3 1HG1 VAL 3 -7.942 0.970 -0.043 16 2HG1 VAL 3 2HG1 VAL 3 -6.243 0.496 0.007 17 3HG1 VAL 3 3HG1 VAL 3 -7.238 0.063 -1.384 18 1HG2 VAL 3 1HG2 VAL 3 -6.703 1.414 -3.346 19 2HG2 VAL 3 2HG2 VAL 3 -7.094 3.125 -3.174 20 3HG2 VAL 3 3HG2 VAL 3 -8.279 1.900 -2.718 21 H ARG 4 H ARG 4 -7.158 1.920 1.614 22 HA ARG 4 HA ARG 4 -5.346 3.861 3.005 23 1HB ARG 4 1HB ARG 4 -6.419 3.086 5.034 24 2HB ARG 4 2HB ARG 4 -7.685 3.442 3.861 25 1HG ARG 4 1HG ARG 4 -8.428 1.327 4.027 26 2HG ARG 4 2HG ARG 4 -6.865 0.740 3.454 27 1HD ARG 4 1HD ARG 4 -6.772 -0.245 5.527 28 2HD ARG 4 2HD ARG 4 -6.263 1.373 6.053 29 HE ARG 4 HE ARG 4 -8.868 1.757 6.231 30 1HH1 ARG 4 1HH1 ARG 4 -8.685 -1.428 5.821 31 2HH1 ARG 4 2HH1 ARG 4 -9.139 -1.908 7.420 32 1HH2 ARG 4 1HH2 ARG 4 -8.785 1.270 8.762 33 2HH2 ARG 4 2HH2 ARG 4 -9.196 -0.382 9.087 34 H PHE 5 H PHE 5 -4.404 2.348 5.036 35 HA PHE 5 HA PHE 5 -2.169 1.009 4.137 36 1HB PHE 5 1HB PHE 5 -3.327 1.584 6.526 37 2HB PHE 5 2HB PHE 5 -3.523 -0.169 6.499 38 HD1 PHE 5 1HD PHE 5 -1.610 1.782 8.193 39 HD2 PHE 5 2HD PHE 5 -1.080 -0.834 4.829 40 HE1 PHE 5 1HE PHE 5 0.782 1.502 8.786 41 HE2 PHE 5 2HE PHE 5 1.311 -1.113 5.420 42 HZ PHE 5 HZ PHE 5 2.242 0.055 7.397 43 H TRP 6 H TRP 6 -1.777 -0.905 3.116 44 HA TRP 6 HA TRP 6 -2.134 -3.048 2.189 45 1HB TRP 6 1HB TRP 6 -4.115 -3.260 4.479 46 2HB TRP 6 2HB TRP 6 -3.254 -4.582 3.693 47 HD1 TRP 6 HD TRP 6 -3.020 -2.305 6.569 48 HE1 TRP 6 1HE TRP 6 -0.667 -2.398 7.626 49 HE3 TRP 6 3HE TRP 6 -0.503 -4.808 2.898 50 HZ2 TRP 6 2HZ TRP 6 1.936 -3.401 6.994 51 HZ3 TRP 6 3HZ TRP 6 1.908 -5.318 3.150 52 HH2 TRP 6 HH TRP 6 3.131 -4.619 5.190 53 H GLY 7 H GLY 7 -3.119 -2.119 0.332 54 1HA GLY 7 1HA GLY 7 -5.918 -2.958 -0.010 55 2HA GLY 7 2HA GLY 7 -5.578 -1.248 -0.307 56 H LYS 8 H LYS 8 -5.892 -4.101 -1.874 57 HA LYS 8 HA LYS 8 -3.863 -4.645 -3.598 58 1HB LYS 8 1HB LYS 8 -6.125 -5.612 -3.700 59 2HB LYS 8 2HB LYS 8 -6.756 -4.090 -4.331 60 1HG LYS 8 1HG LYS 8 -6.411 -5.145 -6.341 61 2HG LYS 8 2HG LYS 8 -4.783 -4.502 -6.117 62 1HD LYS 8 1HD LYS 8 -4.556 -6.800 -4.711 63 2HD LYS 8 2HD LYS 8 -5.756 -7.300 -5.904 64 1HE LYS 8 1HE LYS 8 -3.172 -5.901 -6.669 65 2HE LYS 8 2HE LYS 8 -3.347 -7.667 -6.632 66 1HZ LYS 8 1HZ LYS 8 -4.772 -5.707 -8.317 67 2HZ LYS 8 2HZ LYS 8 -5.479 -7.211 -7.968 68 3HZ LYS 8 3HZ LYS 8 -3.989 -7.137 -8.782 69 H CYS 9 H CYS 9 -2.517 -3.384 -4.786 70 HA CYS 9 HA CYS 9 -3.598 -0.978 -6.167 71 1HB CYS 9 1HB CYS 9 -2.847 0.016 -4.190 72 2HB CYS 9 2HB CYS 9 -1.579 -1.181 -3.955 73 H SER 10 H SER 10 -2.238 -0.307 -7.948 74 HA SER 10 HA SER 10 0.186 -1.858 -8.583 75 1HB SER 10 1HB SER 10 -1.047 -2.427 -10.850 76 2HB SER 10 2HB SER 10 -1.301 -3.441 -9.435 77 HG SER 10 HG SER 10 -3.273 -2.818 -10.406 78 H GLN 11 H GLN 11 0.913 0.459 -8.442 79 HA GLN 11 HA GLN 11 1.577 2.463 -9.504 80 1HB GLN 11 1HB GLN 11 1.223 0.366 -11.482 81 2HB GLN 11 2HB GLN 11 0.881 1.948 -12.183 82 1HG GLN 11 1HG GLN 11 3.188 2.222 -10.535 83 2HG GLN 11 2HG GLN 11 3.431 0.804 -11.554 84 1HE2 GLN 11 1HE2 GLN 11 3.547 4.233 -11.522 85 2HE2 GLN 11 2HE2 GLN 11 3.679 4.473 -13.197 86 H THR 12 H THR 12 0.442 3.815 -11.686 87 HA THR 12 HA THR 12 -1.328 5.325 -12.120 88 HB THR 12 HB THR 12 -3.450 3.509 -11.335 89 HG1 THR 12 1HG THR 12 -2.597 1.672 -11.816 90 1HG2 THR 12 1HG2 THR 12 -2.608 3.718 -14.163 91 2HG2 THR 12 2HG2 THR 12 -2.949 5.250 -13.359 92 3HG2 THR 12 3HG2 THR 12 -4.189 3.998 -13.432 93 H SER 13 H SER 13 -0.336 4.831 -9.199 94 HA SER 13 HA SER 13 -0.975 5.500 -7.014 95 1HB SER 13 1HB SER 13 -1.552 7.480 -9.053 96 2HB SER 13 2HB SER 13 -2.653 7.663 -7.689 97 HG SER 13 HG SER 13 0.162 7.373 -7.446 98 H ASP 14 H ASP 14 -2.420 3.392 -7.160 99 HA ASP 14 HA ASP 14 -5.296 3.793 -7.454 100 1HB ASP 14 1HB ASP 14 -3.495 1.690 -7.485 101 2HB ASP 14 2HB ASP 14 -4.341 1.454 -5.955 102 HD2 ASP 14 HD2 ASP 14 -7.163 0.402 -7.585 103 H CYS 15 H CYS 15 -3.167 3.076 -4.658 104 HA CYS 15 HA CYS 15 -5.270 3.498 -2.697 105 1HB CYS 15 1HB CYS 15 -3.436 3.169 -1.136 106 2HB CYS 15 2HB CYS 15 -3.210 2.056 -2.485 107 H CYS 16 H CYS 16 -4.155 5.125 -0.792 108 HA CYS 16 HA CYS 16 -4.631 7.800 -1.874 109 1HB CYS 16 1HB CYS 16 -4.678 6.416 0.614 110 2HB CYS 16 2HB CYS 16 -3.599 7.799 0.774 111 HA PRO 17 HA PRO 17 -0.497 9.056 -2.726 112 1HB PRO 17 1HB PRO 17 -0.861 11.635 -1.493 113 2HB PRO 17 2HB PRO 17 -0.919 11.237 -3.217 114 1HG PRO 17 1HG PRO 17 -3.104 11.949 -1.502 115 2HG PRO 17 2HG PRO 17 -3.166 11.520 -3.214 116 1HD PRO 17 1HD PRO 17 -4.077 9.959 -0.963 117 2HD PRO 17 2HD PRO 17 -4.151 9.534 -2.690 118 H HIS 18 H HIS 18 -1.798 8.893 0.432 119 HA HIS 18 HA HIS 18 0.688 9.716 1.788 120 1HB HIS 18 1HB HIS 18 -2.098 9.515 2.315 121 2HB HIS 18 2HB HIS 18 -1.249 8.537 3.511 122 HD1 HIS 18 1HD HIS 18 -0.544 12.180 2.031 123 HD2 HIS 18 2HD HIS 18 -0.608 9.883 5.512 124 HE1 HIS 18 1HE HIS 18 0.104 12.213 6.206 125 HE2 HIS 18 2HE HIS 18 0.105 12.212 6.208 126 H LEU 19 H LEU 19 0.193 7.116 0.056 127 HA LEU 19 HA LEU 19 1.568 5.303 1.995 128 1HB LEU 19 1HB LEU 19 -0.800 4.636 0.214 129 2HB LEU 19 2HB LEU 19 0.053 3.490 1.250 130 HG LEU 19 HG LEU 19 -0.539 5.579 2.975 131 1HD1 LEU 19 1HD1 LEU 19 -2.685 6.379 2.571 132 2HD1 LEU 19 2HD1 LEU 19 -2.069 6.264 0.923 133 3HD1 LEU 19 3HD1 LEU 19 -3.120 5.000 1.560 134 1HD2 LEU 19 1HD2 LEU 19 -1.253 2.811 2.543 135 2HD2 LEU 19 2HD2 LEU 19 -2.644 3.699 3.165 136 3HD2 LEU 19 3HD2 LEU 19 -1.127 3.695 4.066 137 H ALA 20 H ALA 20 2.089 3.172 0.528 138 HA ALA 20 HA ALA 20 3.106 4.068 -2.139 139 1HB ALA 20 1HB ALA 20 4.738 4.108 -0.082 140 2HB ALA 20 2HB ALA 20 4.733 2.354 -0.267 141 3HB ALA 20 3HB ALA 20 5.291 3.377 -1.589 142 H CYS 21 H CYS 21 3.193 2.336 -3.678 143 HA CYS 21 HA CYS 21 1.463 0.053 -3.046 144 1HB CYS 21 1HB CYS 21 1.805 1.583 -5.203 145 2HB CYS 21 2HB CYS 21 3.013 0.362 -5.591 146 H LYS 22 H LYS 22 3.160 -0.708 -1.362 147 HA LYS 22 HA LYS 22 5.007 -2.639 -2.705 148 1HB LYS 22 1HB LYS 22 5.768 -1.037 -0.260 149 2HB LYS 22 2HB LYS 22 6.830 -1.927 -1.352 150 1HG LYS 22 1HG LYS 22 6.048 -0.305 -3.180 151 2HG LYS 22 2HG LYS 22 5.381 0.672 -1.872 152 1HD LYS 22 1HD LYS 22 7.545 0.950 -0.860 153 2HD LYS 22 2HD LYS 22 8.265 -0.248 -1.939 154 1HE LYS 22 1HE LYS 22 8.279 1.205 -3.762 155 2HE LYS 22 2HE LYS 22 6.921 2.163 -3.135 156 1HZ LYS 22 1HZ LYS 22 9.289 3.109 -2.893 157 2HZ LYS 22 2HZ LYS 22 9.454 1.980 -1.632 158 3HZ LYS 22 3HZ LYS 22 8.250 3.176 -1.553 159 H SER 23 H SER 23 4.541 -4.663 -1.889 160 HA SER 23 HA SER 23 3.743 -4.862 0.977 161 1HB SER 23 1HB SER 23 2.206 -6.745 -0.376 162 2HB SER 23 2HB SER 23 1.646 -5.205 0.267 163 HG SER 23 HG SER 23 2.215 -5.968 -2.334 164 H LYS 24 H LYS 24 4.004 -7.039 1.845 165 HA LYS 24 HA LYS 24 5.812 -8.824 0.256 166 1HB LYS 24 1HB LYS 24 6.941 -9.155 2.567 167 2HB LYS 24 2HB LYS 24 7.243 -7.624 1.741 168 1HG LYS 24 1HG LYS 24 5.555 -6.503 3.074 169 2HG LYS 24 2HG LYS 24 5.062 -8.030 3.807 170 1HD LYS 24 1HD LYS 24 7.673 -8.114 4.426 171 2HD LYS 24 2HD LYS 24 7.475 -6.363 4.340 172 1HE LYS 24 1HE LYS 24 5.279 -7.661 5.788 173 2HE LYS 24 2HE LYS 24 6.861 -7.924 6.552 174 1HZ LYS 24 1HZ LYS 24 5.853 -5.803 7.230 175 2HZ LYS 24 2HZ LYS 24 5.843 -5.294 5.610 176 3HZ LYS 24 3HZ LYS 24 7.316 -5.575 6.406 177 H TRP 25 H TRP 25 3.018 -9.136 0.532 178 HA TRP 25 HA TRP 25 2.689 -11.796 1.357 179 1HB TRP 25 1HB TRP 25 3.219 -11.310 3.581 180 2HB TRP 25 2HB TRP 25 2.457 -9.727 3.528 181 HD1 TRP 25 HD TRP 25 0.495 -9.796 5.152 182 HE1 TRP 25 1HE TRP 25 -1.466 -11.410 5.607 183 HE3 TRP 25 3HE TRP 25 1.724 -13.602 1.970 184 HZ2 TRP 25 2HZ TRP 25 -2.388 -13.974 4.736 185 HZ3 TRP 25 3HZ TRP 25 0.289 -15.615 1.804 186 HH2 TRP 25 HH TRP 25 -1.763 -15.805 3.183 187 HA PRO 26 HA PRO 26 -1.690 -9.579 1.302 188 1HB PRO 26 1HB PRO 26 -1.177 -6.932 0.300 189 2HB PRO 26 2HB PRO 26 -1.903 -7.388 1.843 190 1HG PRO 26 1HG PRO 26 0.758 -6.359 1.336 191 2HG PRO 26 2HG PRO 26 -0.028 -6.657 2.887 192 1HD PRO 26 1HD PRO 26 2.112 -8.127 1.778 193 2HD PRO 26 2HD PRO 26 1.135 -8.589 3.190 194 H ARG 27 H ARG 27 1.021 -9.265 -0.799 195 HA ARG 27 HA ARG 27 1.267 -9.715 -3.086 196 1HB ARG 27 1HB ARG 27 -1.252 -10.940 -2.215 197 2HB ARG 27 2HB ARG 27 -1.207 -10.586 -3.942 198 1HG ARG 27 1HG ARG 27 0.737 -11.899 -4.273 199 2HG ARG 27 2HG ARG 27 1.094 -11.947 -2.547 200 1HD ARG 27 1HD ARG 27 -1.326 -13.247 -3.848 201 2HD ARG 27 2HD ARG 27 0.131 -14.104 -3.305 202 HE ARG 27 HE ARG 27 -0.611 -12.635 -1.085 203 1HH1 ARG 27 1HH1 ARG 27 -3.010 -13.755 -3.102 204 2HH1 ARG 27 2HH1 ARG 27 -3.741 -14.823 -1.951 205 1HH2 ARG 27 1HH2 ARG 27 -1.193 -14.489 0.375 206 2HH2 ARG 27 2HH2 ARG 27 -2.713 -15.239 0.017 207 H ASN 28 H ASN 28 1.544 -7.542 -3.710 208 HA ASN 28 HA ASN 28 1.060 -5.634 -4.995 209 1HB ASN 28 1HB ASN 28 -0.811 -7.779 -5.783 210 2HB ASN 28 2HB ASN 28 -1.287 -6.155 -6.276 211 1HD2 ASN 28 1HD2 ASN 28 0.733 -4.842 -7.228 212 2HD2 ASN 28 2HD2 ASN 28 1.702 -5.713 -8.314 213 H ILE 29 H ILE 29 0.652 -4.356 -3.016 214 HA ILE 29 HA ILE 29 -2.098 -3.262 -3.004 215 HB ILE 29 HB ILE 29 -2.455 -3.610 -0.672 216 1HG1 ILE 29 1HG1 ILE 29 -0.567 -5.152 0.445 217 2HG1 ILE 29 2HG1 ILE 29 0.440 -4.370 -0.776 218 1HG2 ILE 29 1HG2 ILE 29 -2.594 -6.041 -0.579 219 2HG2 ILE 29 2HG2 ILE 29 -1.342 -6.202 -1.812 220 3HG2 ILE 29 3HG2 ILE 29 -2.917 -5.534 -2.237 221 1HD1 ILE 29 1HD1 ILE 29 -1.301 -2.471 0.598 222 2HD1 ILE 29 2HD1 ILE 29 -0.214 -3.305 1.706 223 3HD1 ILE 29 3HD1 ILE 29 0.441 -2.408 0.337 224 H CYS 30 H CYS 30 -1.948 -1.554 -0.935 225 HA CYS 30 HA CYS 30 0.593 -0.043 -1.403 226 1HB CYS 30 1HB CYS 30 -1.744 0.639 -2.408 227 2HB CYS 30 2HB CYS 30 -2.040 1.240 -0.775 228 H VAL 31 H VAL 31 1.721 -0.164 0.507 229 HA VAL 31 HA VAL 31 0.228 -0.199 3.084 230 HB VAL 31 HB VAL 31 2.475 -0.768 3.989 231 1HG1 VAL 31 1HG1 VAL 31 2.570 -2.963 3.054 232 2HG1 VAL 31 2HG1 VAL 31 1.881 -2.417 1.526 233 3HG1 VAL 31 3HG1 VAL 31 0.877 -2.473 2.975 234 1HG2 VAL 31 1HG2 VAL 31 4.372 -1.015 2.521 235 2HG2 VAL 31 2HG2 VAL 31 3.712 0.595 2.248 236 3HG2 VAL 31 3HG2 VAL 31 3.382 -0.698 1.098 237 H TRP 32 H TRP 32 0.215 1.545 4.445 238 HA TRP 32 HA TRP 32 0.702 4.168 3.740 239 1HB TRP 32 1HB TRP 32 -0.311 4.035 5.784 240 2HB TRP 32 2HB TRP 32 0.519 2.535 6.184 241 HD1 TRP 32 HD TRP 32 2.462 2.672 7.835 242 HE1 TRP 32 1HE TRP 32 3.754 4.582 8.981 243 HE3 TRP 32 3HE TRP 32 0.541 6.671 5.307 244 HZ2 TRP 32 2HZ TRP 32 3.948 7.436 8.844 245 HZ3 TRP 32 3HZ TRP 32 1.295 8.972 5.833 246 HH2 TRP 32 HH TRP 32 2.997 9.359 7.597 247 H ASP 33 H ASP 33 2.526 5.552 3.741 248 HA ASP 33 HA ASP 33 5.175 4.237 4.263 249 1HB ASP 33 1HB ASP 33 4.031 5.150 1.850 250 2HB ASP 33 2HB ASP 33 5.243 6.357 2.287 251 HD2 ASP 33 HD2 ASP 33 6.630 2.663 1.877 252 H GLY 34 H GLY 34 6.569 6.726 3.610 253 1HA GLY 34 1HA GLY 34 7.204 8.760 4.606 254 2HA GLY 34 2HA GLY 34 5.578 8.869 5.283 255 H SER 35 H SER 35 7.927 6.252 5.751 256 HA SER 35 HA SER 35 7.597 6.532 8.674 257 1HB SER 35 1HB SER 35 8.953 4.389 8.592 258 2HB SER 35 2HB SER 35 7.444 4.330 7.688 259 HG SER 35 HG SER 35 9.472 3.579 6.622 260 H VAL 36 H VAL 36 8.877 8.776 8.018 261 HA VAL 36 HA VAL 36 11.819 8.285 8.170 262 HB VAL 36 HB VAL 36 10.120 10.738 7.611 263 1HG1 VAL 36 1HG1 VAL 36 12.065 11.701 8.438 264 2HG1 VAL 36 2HG1 VAL 36 12.521 11.480 6.750 265 3HG1 VAL 36 3HG1 VAL 36 13.067 10.328 7.967 266 1HG2 VAL 36 1HG2 VAL 36 11.455 8.649 5.949 267 2HG2 VAL 36 2HG2 VAL 36 11.526 10.312 5.362 268 3HG2 VAL 36 3HG2 VAL 36 9.964 9.542 5.646 Start of MODEL 10 1 1H ASP 1 1HT ASP 1 -12.811 6.237 -6.252 2 2H ASP 1 2HT ASP 1 -11.202 5.713 -6.410 3 3H ASP 1 3HT ASP 1 -11.541 7.358 -6.158 4 HA ASP 1 HA ASP 1 -12.134 7.038 -3.930 5 1HB ASP 1 1HB ASP 1 -12.576 4.696 -3.139 6 2HB ASP 1 2HB ASP 1 -13.669 5.209 -4.424 7 HD2 ASP 1 HD2 ASP 1 -11.096 2.330 -5.190 8 H CYS 2 H CYS 2 -10.501 6.931 -2.359 9 HA CYS 2 HA CYS 2 -7.819 6.143 -3.289 10 1HB CYS 2 1HB CYS 2 -9.033 7.946 -1.421 11 2HB CYS 2 2HB CYS 2 -7.900 6.921 -0.543 12 H VAL 3 H VAL 3 -6.431 4.923 -1.600 13 HA VAL 3 HA VAL 3 -8.022 2.749 -0.291 14 HB VAL 3 HB VAL 3 -5.378 2.396 -1.716 15 1HG1 VAL 3 1HG1 VAL 3 -7.581 0.380 -1.264 16 2HG1 VAL 3 2HG1 VAL 3 -6.368 0.703 -0.027 17 3HG1 VAL 3 3HG1 VAL 3 -5.875 0.082 -1.601 18 1HG2 VAL 3 1HG2 VAL 3 -8.195 2.200 -2.822 19 2HG2 VAL 3 2HG2 VAL 3 -6.789 1.487 -3.614 20 3HG2 VAL 3 3HG2 VAL 3 -6.890 3.236 -3.403 21 H ARG 4 H ARG 4 -6.955 1.847 1.609 22 HA ARG 4 HA ARG 4 -4.860 3.668 2.737 23 1HB ARG 4 1HB ARG 4 -5.900 3.344 4.827 24 2HB ARG 4 2HB ARG 4 -7.260 3.397 3.708 25 1HG ARG 4 1HG ARG 4 -6.682 0.743 3.629 26 2HG ARG 4 2HG ARG 4 -6.195 1.121 5.282 27 1HD ARG 4 1HD ARG 4 -8.362 1.812 5.899 28 2HD ARG 4 2HD ARG 4 -8.855 2.076 4.214 29 HE ARG 4 HE ARG 4 -8.261 -0.582 4.185 30 1HH1 ARG 4 1HH1 ARG 4 -8.964 0.234 7.237 31 2HH1 ARG 4 2HH1 ARG 4 -10.517 -0.526 7.333 32 1HH2 ARG 4 1HH2 ARG 4 -10.752 -1.078 3.919 33 2HH2 ARG 4 2HH2 ARG 4 -11.531 -1.269 5.455 34 H PHE 5 H PHE 5 -4.032 2.132 4.840 35 HA PHE 5 HA PHE 5 -1.927 0.595 3.984 36 1HB PHE 5 1HB PHE 5 -3.192 1.235 6.350 37 2HB PHE 5 2HB PHE 5 -3.318 -0.523 6.319 38 HD1 PHE 5 1HD PHE 5 -1.496 1.658 7.931 39 HD2 PHE 5 2HD PHE 5 -0.850 -1.245 4.835 40 HE1 PHE 5 1HE PHE 5 0.884 1.477 8.599 41 HE2 PHE 5 2HE PHE 5 1.532 -1.428 5.503 42 HZ PHE 5 HZ PHE 5 2.399 -0.065 7.383 43 H TRP 6 H TRP 6 -1.624 -1.443 3.151 44 HA TRP 6 HA TRP 6 -2.152 -3.534 2.186 45 1HB TRP 6 1HB TRP 6 -4.273 -3.677 4.335 46 2HB TRP 6 2HB TRP 6 -3.252 -4.975 3.718 47 HD1 TRP 6 HD TRP 6 -3.428 -2.363 6.364 48 HE1 TRP 6 1HE TRP 6 -1.247 -2.329 7.733 49 HE3 TRP 6 3HE TRP 6 -0.500 -5.362 3.449 50 HZ2 TRP 6 2HZ TRP 6 1.386 -3.431 7.620 51 HZ3 TRP 6 3HZ TRP 6 1.838 -5.859 4.110 52 HH2 TRP 6 HH TRP 6 2.782 -4.896 6.187 53 H GLY 7 H GLY 7 -3.150 -1.959 0.483 54 1HA GLY 7 1HA GLY 7 -5.957 -2.842 0.031 55 2HA GLY 7 2HA GLY 7 -5.513 -1.152 -0.217 56 H LYS 8 H LYS 8 -6.034 -3.896 -1.884 57 HA LYS 8 HA LYS 8 -4.055 -4.546 -3.632 58 1HB LYS 8 1HB LYS 8 -6.931 -4.361 -3.657 59 2HB LYS 8 2HB LYS 8 -6.307 -3.949 -5.255 60 1HG LYS 8 1HG LYS 8 -6.516 -6.293 -5.347 61 2HG LYS 8 2HG LYS 8 -4.811 -6.055 -4.972 62 1HD LYS 8 1HD LYS 8 -5.023 -6.871 -2.845 63 2HD LYS 8 2HD LYS 8 -6.642 -6.203 -2.642 64 1HE LYS 8 1HE LYS 8 -6.589 -8.732 -2.754 65 2HE LYS 8 2HE LYS 8 -7.602 -7.991 -4.010 66 1HZ LYS 8 1HZ LYS 8 -6.091 -8.426 -5.629 67 2HZ LYS 8 2HZ LYS 8 -5.695 -9.714 -4.596 68 3HZ LYS 8 3HZ LYS 8 -4.757 -8.297 -4.590 69 H CYS 9 H CYS 9 -2.593 -3.348 -4.749 70 HA CYS 9 HA CYS 9 -3.480 -0.879 -6.159 71 1HB CYS 9 1HB CYS 9 -2.750 0.062 -4.132 72 2HB CYS 9 2HB CYS 9 -1.502 -1.158 -3.908 73 H SER 10 H SER 10 -2.553 -0.844 -8.184 74 HA SER 10 HA SER 10 0.151 -1.905 -8.640 75 1HB SER 10 1HB SER 10 -0.661 -3.640 -10.220 76 2HB SER 10 2HB SER 10 -1.264 -3.922 -8.591 77 HG SER 10 HG SER 10 -3.231 -3.108 -9.193 78 H GLN 11 H GLN 11 -2.899 -1.040 -10.322 79 HA GLN 11 HA GLN 11 -1.728 -0.112 -12.737 80 1HB GLN 11 1HB GLN 11 -4.267 0.311 -11.207 81 2HB GLN 11 2HB GLN 11 -3.950 1.345 -12.601 82 1HG GLN 11 1HG GLN 11 -3.806 -1.680 -12.690 83 2HG GLN 11 2HG GLN 11 -5.233 -0.753 -13.155 84 1HE2 GLN 11 1HE2 GLN 11 -4.193 -2.235 -15.193 85 2HE2 GLN 11 2HE2 GLN 11 -3.322 -1.271 -16.283 86 H THR 12 H THR 12 -2.376 2.472 -13.191 87 HA THR 12 HA THR 12 -0.304 3.948 -11.765 88 HB THR 12 HB THR 12 -1.110 5.758 -13.322 89 HG1 THR 12 1HG THR 12 -3.089 5.530 -13.943 90 1HG2 THR 12 1HG2 THR 12 -0.978 3.636 -15.254 91 2HG2 THR 12 2HG2 THR 12 0.117 3.271 -13.922 92 3HG2 THR 12 3HG2 THR 12 0.275 4.792 -14.803 93 H SER 13 H SER 13 -0.615 5.168 -9.943 94 HA SER 13 HA SER 13 -1.734 6.309 -8.200 95 1HB SER 13 1HB SER 13 -2.258 7.519 -10.486 96 2HB SER 13 2HB SER 13 -3.886 6.904 -10.211 97 HG SER 13 HG SER 13 -3.462 9.012 -9.300 98 H ASP 14 H ASP 14 -2.344 4.397 -7.000 99 HA ASP 14 HA ASP 14 -5.151 3.446 -7.470 100 1HB ASP 14 1HB ASP 14 -2.605 2.170 -7.033 101 2HB ASP 14 2HB ASP 14 -3.700 1.740 -5.719 102 HD2 ASP 14 HD2 ASP 14 -4.638 0.555 -9.375 103 H CYS 15 H CYS 15 -3.104 3.112 -4.591 104 HA CYS 15 HA CYS 15 -5.243 3.896 -2.805 105 1HB CYS 15 1HB CYS 15 -3.564 3.494 -1.112 106 2HB CYS 15 2HB CYS 15 -3.291 2.310 -2.391 107 H CYS 16 H CYS 16 -4.275 5.641 -0.986 108 HA CYS 16 HA CYS 16 -4.310 8.192 -2.414 109 1HB CYS 16 1HB CYS 16 -4.714 7.128 0.249 110 2HB CYS 16 2HB CYS 16 -3.709 8.577 0.296 111 HA PRO 17 HA PRO 17 -0.034 9.086 -2.787 112 1HB PRO 17 1HB PRO 17 -0.260 11.718 -1.641 113 2HB PRO 17 2HB PRO 17 -0.189 11.280 -3.355 114 1HG PRO 17 1HG PRO 17 -2.453 12.231 -1.867 115 2HG PRO 17 2HG PRO 17 -2.383 11.796 -3.577 116 1HD PRO 17 1HD PRO 17 -3.685 10.362 -1.448 117 2HD PRO 17 2HD PRO 17 -3.580 9.902 -3.166 118 H HIS 18 H HIS 18 -1.606 9.097 0.252 119 HA HIS 18 HA HIS 18 0.796 9.786 1.800 120 1HB HIS 18 1HB HIS 18 -2.030 9.702 2.113 121 2HB HIS 18 2HB HIS 18 -1.312 8.705 3.377 122 HD1 HIS 18 1HD HIS 18 -0.003 12.168 1.911 123 HD2 HIS 18 2HD HIS 18 -1.121 10.178 5.404 124 HE1 HIS 18 1HE HIS 18 -0.284 12.463 6.119 125 HE2 HIS 18 2HE HIS 18 -0.282 12.461 6.119 126 H LEU 19 H LEU 19 0.356 7.218 0.034 127 HA LEU 19 HA LEU 19 1.525 5.351 2.053 128 1HB LEU 19 1HB LEU 19 -0.737 4.716 0.127 129 2HB LEU 19 2HB LEU 19 -0.021 3.599 1.288 130 HG LEU 19 HG LEU 19 -0.667 5.694 2.915 131 1HD1 LEU 19 1HD1 LEU 19 -1.788 6.778 0.914 132 2HD1 LEU 19 2HD1 LEU 19 -2.949 5.451 0.943 133 3HD1 LEU 19 3HD1 LEU 19 -2.831 6.548 2.318 134 1HD2 LEU 19 1HD2 LEU 19 -2.946 3.909 2.537 135 2HD2 LEU 19 2HD2 LEU 19 -1.851 4.046 3.913 136 3HD2 LEU 19 3HD2 LEU 19 -1.416 3.030 2.540 137 H ALA 20 H ALA 20 2.030 3.190 0.611 138 HA ALA 20 HA ALA 20 3.216 4.040 -2.001 139 1HB ALA 20 1HB ALA 20 5.130 2.402 -1.061 140 2HB ALA 20 2HB ALA 20 5.130 4.130 -0.705 141 3HB ALA 20 3HB ALA 20 4.505 2.985 0.480 142 H CYS 21 H CYS 21 3.375 2.262 -3.515 143 HA CYS 21 HA CYS 21 1.489 0.072 -2.953 144 1HB CYS 21 1HB CYS 21 1.935 1.574 -5.105 145 2HB CYS 21 2HB CYS 21 3.130 0.325 -5.449 146 H LYS 22 H LYS 22 3.843 -0.077 -1.339 147 HA LYS 22 HA LYS 22 5.881 -1.780 -2.403 148 1HB LYS 22 1HB LYS 22 4.748 -1.180 0.328 149 2HB LYS 22 2HB LYS 22 6.049 -2.350 0.136 150 1HG LYS 22 1HG LYS 22 6.325 0.326 -1.178 151 2HG LYS 22 2HG LYS 22 6.588 0.209 0.561 152 1HD LYS 22 1HD LYS 22 8.116 -1.809 -0.025 153 2HD LYS 22 2HD LYS 22 8.101 -1.150 -1.662 154 1HE LYS 22 1HE LYS 22 9.380 0.671 -1.081 155 2HE LYS 22 2HE LYS 22 8.652 0.794 0.533 156 1HZ LYS 22 1HZ LYS 22 11.049 -0.134 0.295 157 2HZ LYS 22 2HZ LYS 22 10.266 -1.567 -0.171 158 3HZ LYS 22 3HZ LYS 22 9.967 -0.892 1.357 159 H SER 23 H SER 23 5.941 -4.021 -2.613 160 HA SER 23 HA SER 23 3.614 -5.600 -1.612 161 1HB SER 23 1HB SER 23 4.636 -6.205 -4.331 162 2HB SER 23 2HB SER 23 2.983 -6.214 -3.726 163 HG SER 23 HG SER 23 4.585 -4.003 -4.484 164 H LYS 24 H LYS 24 4.933 -6.692 -0.099 165 HA LYS 24 HA LYS 24 6.829 -8.673 -1.284 166 1HB LYS 24 1HB LYS 24 7.394 -7.125 1.261 167 2HB LYS 24 2HB LYS 24 8.519 -8.098 0.313 168 1HG LYS 24 1HG LYS 24 8.524 -6.500 -1.481 169 2HG LYS 24 2HG LYS 24 7.179 -5.607 -0.771 170 1HD LYS 24 1HD LYS 24 8.769 -4.293 0.164 171 2HD LYS 24 2HD LYS 24 9.025 -5.632 1.282 172 1HE LYS 24 1HE LYS 24 10.813 -6.527 -0.093 173 2HE LYS 24 2HE LYS 24 10.480 -5.340 -1.369 174 1HZ LYS 24 1HZ LYS 24 11.155 -3.584 -0.033 175 2HZ LYS 24 2HZ LYS 24 12.296 -4.788 0.341 176 3HZ LYS 24 3HZ LYS 24 11.007 -4.473 1.403 177 H TRP 25 H TRP 25 4.062 -8.789 -0.289 178 HA TRP 25 HA TRP 25 3.987 -11.187 1.127 179 1HB TRP 25 1HB TRP 25 5.145 -10.328 2.978 180 2HB TRP 25 2HB TRP 25 4.406 -8.743 2.833 181 HD1 TRP 25 HD TRP 25 2.849 -8.331 4.787 182 HE1 TRP 25 1HE TRP 25 1.155 -9.731 6.137 183 HE3 TRP 25 3HE TRP 25 3.459 -12.863 2.523 184 HZ2 TRP 25 2HZ TRP 25 0.188 -12.424 6.239 185 HZ3 TRP 25 3HZ TRP 25 2.142 -14.828 3.264 186 HH2 TRP 25 HH TRP 25 0.510 -14.615 5.118 187 HA PRO 26 HA PRO 26 -0.201 -8.737 1.890 188 1HB PRO 26 1HB PRO 26 0.027 -6.403 0.238 189 2HB PRO 26 2HB PRO 26 -0.230 -6.473 1.984 190 1HG PRO 26 1HG PRO 26 2.173 -5.752 0.537 191 2HG PRO 26 2HG PRO 26 1.874 -5.682 2.275 192 1HD PRO 26 1HD PRO 26 3.583 -7.488 0.934 193 2HD PRO 26 2HD PRO 26 3.066 -7.591 2.631 194 H ARG 27 H ARG 27 1.775 -9.003 -0.914 195 HA ARG 27 HA ARG 27 1.351 -9.892 -3.032 196 1HB ARG 27 1HB ARG 27 -0.877 -10.730 -1.299 197 2HB ARG 27 2HB ARG 27 -1.253 -10.753 -3.023 198 1HG ARG 27 1HG ARG 27 0.416 -12.310 -3.501 199 2HG ARG 27 2HG ARG 27 1.352 -11.892 -2.065 200 1HD ARG 27 1HD ARG 27 0.075 -14.143 -2.002 201 2HD ARG 27 2HD ARG 27 -0.167 -13.059 -0.618 202 HE ARG 27 HE ARG 27 -2.067 -12.429 -2.676 203 1HH1 ARG 27 1HH1 ARG 27 -1.386 -14.333 0.089 204 2HH1 ARG 27 2HH1 ARG 27 -2.966 -15.040 0.167 205 1HH2 ARG 27 1HH2 ARG 27 -4.073 -13.539 -2.755 206 2HH2 ARG 27 2HH2 ARG 27 -4.487 -14.590 -1.443 207 H ASN 28 H ASN 28 1.426 -7.365 -3.334 208 HA ASN 28 HA ASN 28 0.760 -5.719 -4.891 209 1HB ASN 28 1HB ASN 28 -0.272 -7.910 -5.887 210 2HB ASN 28 2HB ASN 28 -1.798 -7.219 -5.336 211 1HD2 ASN 28 1HD2 ASN 28 1.032 -6.537 -7.428 212 2HD2 ASN 28 2HD2 ASN 28 0.228 -5.416 -8.416 213 H ILE 29 H ILE 29 0.469 -4.318 -2.943 214 HA ILE 29 HA ILE 29 -2.244 -3.207 -2.920 215 HB ILE 29 HB ILE 29 -2.653 -3.448 -0.576 216 1HG1 ILE 29 1HG1 ILE 29 -0.973 -4.974 0.722 217 2HG1 ILE 29 2HG1 ILE 29 0.173 -4.520 -0.540 218 1HG2 ILE 29 1HG2 ILE 29 -1.692 -6.124 -1.643 219 2HG2 ILE 29 2HG2 ILE 29 -3.236 -5.376 -2.052 220 3HG2 ILE 29 3HG2 ILE 29 -2.906 -5.865 -0.392 221 1HD1 ILE 29 1HD1 ILE 29 -1.360 -2.289 0.663 222 2HD1 ILE 29 2HD1 ILE 29 -0.224 -3.089 1.738 223 3HD1 ILE 29 3HD1 ILE 29 0.347 -2.376 0.231 224 H CYS 30 H CYS 30 -2.115 -1.438 -0.925 225 HA CYS 30 HA CYS 30 0.448 0.043 -1.372 226 1HB CYS 30 1HB CYS 30 -2.084 0.619 -2.255 227 2HB CYS 30 2HB CYS 30 -2.022 1.526 -0.742 228 H VAL 31 H VAL 31 1.526 -0.109 0.591 229 HA VAL 31 HA VAL 31 -0.034 -0.072 3.122 230 HB VAL 31 HB VAL 31 2.278 -0.529 4.067 231 1HG1 VAL 31 1HG1 VAL 31 2.234 -2.816 3.442 232 2HG1 VAL 31 2HG1 VAL 31 1.552 -2.453 1.857 233 3HG1 VAL 31 3HG1 VAL 31 0.560 -2.279 3.306 234 1HG2 VAL 31 1HG2 VAL 31 3.387 -1.342 1.521 235 2HG2 VAL 31 2HG2 VAL 31 4.097 -0.310 2.761 236 3HG2 VAL 31 3HG2 VAL 31 3.048 0.387 1.525 237 H TRP 32 H TRP 32 -0.195 1.741 4.331 238 HA TRP 32 HA TRP 32 0.389 4.332 3.654 239 1HB TRP 32 1HB TRP 32 -0.753 4.256 5.628 240 2HB TRP 32 2HB TRP 32 -0.006 2.726 6.081 241 HD1 TRP 32 HD TRP 32 2.080 2.781 7.632 242 HE1 TRP 32 1HE TRP 32 3.254 4.643 8.963 243 HE3 TRP 32 3HE TRP 32 -0.150 6.883 5.560 244 HZ2 TRP 32 2HZ TRP 32 3.254 7.505 9.128 245 HZ3 TRP 32 3HZ TRP 32 0.457 9.163 6.321 246 HH2 TRP 32 HH TRP 32 2.153 9.477 8.101 247 H ASP 33 H ASP 33 2.201 5.754 3.911 248 HA ASP 33 HA ASP 33 4.838 4.365 4.083 249 1HB ASP 33 1HB ASP 33 3.930 5.902 2.155 250 2HB ASP 33 2HB ASP 33 4.366 7.219 3.243 251 HD2 ASP 33 HD2 ASP 33 7.371 6.623 1.454 252 H GLY 34 H GLY 34 5.185 4.294 6.351 253 1HA GLY 34 1HA GLY 34 5.275 6.959 7.713 254 2HA GLY 34 2HA GLY 34 4.894 5.457 8.557 255 H SER 35 H SER 35 7.008 4.082 6.834 256 HA SER 35 HA SER 35 9.253 4.596 8.675 257 1HB SER 35 1HB SER 35 10.189 2.627 7.391 258 2HB SER 35 2HB SER 35 8.624 2.319 8.135 259 HG SER 35 HG SER 35 9.266 2.081 5.606 260 H VAL 36 H VAL 36 9.371 6.901 7.603 261 HA VAL 36 HA VAL 36 11.644 6.897 5.769 262 HB VAL 36 HB VAL 36 9.743 6.420 4.265 263 1HG1 VAL 36 1HG1 VAL 36 8.320 8.034 5.998 264 2HG1 VAL 36 2HG1 VAL 36 7.744 7.478 4.426 265 3HG1 VAL 36 3HG1 VAL 36 8.503 9.063 4.577 266 1HG2 VAL 36 1HG2 VAL 36 9.939 8.636 2.892 267 2HG2 VAL 36 2HG2 VAL 36 11.391 7.673 3.157 268 3HG2 VAL 36 3HG2 VAL 36 11.093 9.108 4.138 Start of MODEL 11 1 1H ASP 1 1HT ASP 1 -9.902 5.412 -7.336 2 2H ASP 1 2HT ASP 1 -11.480 5.009 -6.850 3 3H ASP 1 3HT ASP 1 -10.153 4.128 -6.258 4 HA ASP 1 HA ASP 1 -10.256 7.026 -5.751 5 1HB ASP 1 1HB ASP 1 -11.715 6.570 -3.816 6 2HB ASP 1 2HB ASP 1 -12.517 6.100 -5.315 7 HD2 ASP 1 HD2 ASP 1 -11.103 2.783 -4.002 8 H CYS 2 H CYS 2 -9.200 7.386 -3.597 9 HA CYS 2 HA CYS 2 -6.735 6.032 -3.319 10 1HB CYS 2 1HB CYS 2 -6.629 8.000 -2.187 11 2HB CYS 2 2HB CYS 2 -8.366 8.035 -1.933 12 H VAL 3 H VAL 3 -6.077 4.830 -1.274 13 HA VAL 3 HA VAL 3 -8.205 3.009 -0.244 14 HB VAL 3 HB VAL 3 -5.519 2.162 -1.377 15 1HG1 VAL 3 1HG1 VAL 3 -6.823 -0.085 -1.380 16 2HG1 VAL 3 2HG1 VAL 3 -7.915 0.719 -0.253 17 3HG1 VAL 3 3HG1 VAL 3 -6.214 0.517 0.161 18 1HG2 VAL 3 1HG2 VAL 3 -6.738 1.374 -3.329 19 2HG2 VAL 3 2HG2 VAL 3 -7.097 3.085 -3.106 20 3HG2 VAL 3 3HG2 VAL 3 -8.274 1.866 -2.616 21 H ARG 4 H ARG 4 -7.447 1.874 1.750 22 HA ARG 4 HA ARG 4 -5.610 3.611 3.304 23 1HB ARG 4 1HB ARG 4 -6.713 2.658 5.194 24 2HB ARG 4 2HB ARG 4 -7.971 2.889 3.977 25 1HG ARG 4 1HG ARG 4 -7.425 0.456 3.257 26 2HG ARG 4 2HG ARG 4 -6.621 0.329 4.821 27 1HD ARG 4 1HD ARG 4 -9.451 1.374 4.618 28 2HD ARG 4 2HD ARG 4 -9.115 -0.365 4.734 29 HE ARG 4 HE ARG 4 -8.691 1.603 6.863 30 1HH1 ARG 4 1HH1 ARG 4 -7.594 -1.340 5.440 31 2HH1 ARG 4 2HH1 ARG 4 -7.092 -2.034 6.944 32 1HH2 ARG 4 1HH2 ARG 4 -8.134 0.670 8.849 33 2HH2 ARG 4 2HH2 ARG 4 -7.396 -0.898 8.872 34 H PHE 5 H PHE 5 -4.604 1.983 5.188 35 HA PHE 5 HA PHE 5 -2.283 0.848 4.176 36 1HB PHE 5 1HB PHE 5 -3.419 1.282 6.605 37 2HB PHE 5 2HB PHE 5 -3.512 -0.476 6.525 38 HD1 PHE 5 1HD PHE 5 -1.051 -0.898 4.764 39 HD2 PHE 5 2HD PHE 5 -1.702 1.486 8.275 40 HE1 PHE 5 1HE PHE 5 1.360 -1.054 5.312 41 HE2 PHE 5 2HE PHE 5 0.712 1.328 8.826 42 HZ PHE 5 HZ PHE 5 2.242 0.061 7.339 43 H TRP 6 H TRP 6 -1.806 -1.032 3.101 44 HA TRP 6 HA TRP 6 -2.068 -3.176 2.157 45 1HB TRP 6 1HB TRP 6 -4.051 -3.511 4.426 46 2HB TRP 6 2HB TRP 6 -3.111 -4.777 3.635 47 HD1 TRP 6 HD TRP 6 -3.006 -2.430 6.488 48 HE1 TRP 6 1HE TRP 6 -0.671 -2.436 7.579 49 HE3 TRP 6 3HE TRP 6 -0.372 -4.975 2.929 50 HZ2 TRP 6 2HZ TRP 6 1.964 -3.391 7.020 51 HZ3 TRP 6 3HZ TRP 6 2.049 -5.416 3.234 52 HH2 TRP 6 HH TRP 6 3.219 -4.630 5.274 53 H GLY 7 H GLY 7 -3.177 -1.875 0.429 54 1HA GLY 7 1HA GLY 7 -5.933 -2.923 0.057 55 2HA GLY 7 2HA GLY 7 -5.620 -1.210 -0.226 56 H LYS 8 H LYS 8 -6.015 -3.966 -1.857 57 HA LYS 8 HA LYS 8 -4.036 -4.560 -3.622 58 1HB LYS 8 1HB LYS 8 -6.448 -5.302 -3.636 59 2HB LYS 8 2HB LYS 8 -6.851 -3.791 -4.453 60 1HG LYS 8 1HG LYS 8 -6.415 -4.874 -6.387 61 2HG LYS 8 2HG LYS 8 -4.714 -4.786 -5.931 62 1HD LYS 8 1HD LYS 8 -4.680 -6.970 -5.113 63 2HD LYS 8 2HD LYS 8 -6.420 -6.999 -4.831 64 1HE LYS 8 1HE LYS 8 -6.838 -7.757 -6.933 65 2HE LYS 8 2HE LYS 8 -5.727 -6.577 -7.658 66 1HZ LYS 8 1HZ LYS 8 -4.896 -9.025 -6.191 67 2HZ LYS 8 2HZ LYS 8 -3.862 -7.904 -6.940 68 3HZ LYS 8 3HZ LYS 8 -4.901 -8.867 -7.878 69 H CYS 9 H CYS 9 -2.631 -3.325 -4.770 70 HA CYS 9 HA CYS 9 -3.604 -0.851 -6.109 71 1HB CYS 9 1HB CYS 9 -2.808 0.047 -4.086 72 2HB CYS 9 2HB CYS 9 -1.543 -1.169 -3.937 73 H SER 10 H SER 10 -2.639 -0.605 -8.109 74 HA SER 10 HA SER 10 -0.005 -1.763 -8.701 75 1HB SER 10 1HB SER 10 -0.733 -3.657 -9.716 76 2HB SER 10 2HB SER 10 -2.275 -3.356 -8.923 77 HG SER 10 HG SER 10 -1.466 -2.866 -11.557 78 H GLN 11 H GLN 11 0.751 0.127 -9.631 79 HA GLN 11 HA GLN 11 0.933 1.891 -11.197 80 1HB GLN 11 1HB GLN 11 -0.697 -0.262 -12.527 81 2HB GLN 11 2HB GLN 11 -0.420 1.264 -13.367 82 1HG GLN 11 1HG GLN 11 2.046 0.961 -12.954 83 2HG GLN 11 2HG GLN 11 1.685 -0.651 -12.329 84 1HE2 GLN 11 1HE2 GLN 11 2.016 1.253 -15.244 85 2HE2 GLN 11 2HE2 GLN 11 1.695 -0.003 -16.339 86 H THR 12 H THR 12 -0.339 3.693 -12.144 87 HA THR 12 HA THR 12 -2.106 5.261 -12.086 88 HB THR 12 HB THR 12 -4.068 3.175 -11.315 89 HG1 THR 12 1HG THR 12 -3.006 2.929 -13.869 90 1HG2 THR 12 1HG2 THR 12 -3.865 5.541 -12.968 91 2HG2 THR 12 2HG2 THR 12 -5.308 4.704 -12.400 92 3HG2 THR 12 3HG2 THR 12 -4.525 4.195 -13.896 93 H SER 13 H SER 13 -0.665 4.309 -9.553 94 HA SER 13 HA SER 13 -0.786 4.773 -7.242 95 1HB SER 13 1HB SER 13 -1.233 7.004 -7.879 96 2HB SER 13 2HB SER 13 -2.818 6.595 -8.523 97 HG SER 13 HG SER 13 -2.011 6.571 -5.799 98 H ASP 14 H ASP 14 -4.224 5.328 -7.720 99 HA ASP 14 HA ASP 14 -6.118 3.996 -7.190 100 1HB ASP 14 1HB ASP 14 -4.214 1.878 -6.178 101 2HB ASP 14 2HB ASP 14 -5.842 1.673 -6.816 102 HD2 ASP 14 HD2 ASP 14 -4.523 2.388 -10.101 103 H CYS 15 H CYS 15 -3.557 3.270 -4.756 104 HA CYS 15 HA CYS 15 -5.418 3.655 -2.556 105 1HB CYS 15 1HB CYS 15 -3.337 3.348 -1.218 106 2HB CYS 15 2HB CYS 15 -3.532 2.106 -2.453 107 H CYS 16 H CYS 16 -4.189 5.208 -0.695 108 HA CYS 16 HA CYS 16 -4.633 7.911 -1.702 109 1HB CYS 16 1HB CYS 16 -4.333 6.485 0.819 110 2HB CYS 16 2HB CYS 16 -3.496 8.036 0.838 111 HA PRO 17 HA PRO 17 -0.518 8.978 -2.888 112 1HB PRO 17 1HB PRO 17 -0.764 11.627 -1.787 113 2HB PRO 17 2HB PRO 17 -0.920 11.137 -3.479 114 1HG PRO 17 1HG PRO 17 -2.998 11.989 -1.697 115 2HG PRO 17 2HG PRO 17 -3.155 11.481 -3.380 116 1HD PRO 17 1HD PRO 17 -3.998 10.053 -1.020 117 2HD PRO 17 2HD PRO 17 -4.142 9.537 -2.716 118 H HIS 18 H HIS 18 -1.669 9.073 0.338 119 HA HIS 18 HA HIS 18 0.896 9.899 1.522 120 1HB HIS 18 1HB HIS 18 -1.863 9.744 2.205 121 2HB HIS 18 2HB HIS 18 -0.952 8.825 3.402 122 HD1 HIS 18 1HD HIS 18 -0.100 12.316 1.662 123 HD2 HIS 18 2HD HIS 18 -0.434 10.341 5.323 124 HE1 HIS 18 1HE HIS 18 0.370 12.686 5.847 125 HE2 HIS 18 2HE HIS 18 0.369 12.687 5.846 126 H LEU 19 H LEU 19 0.138 7.201 -0.022 127 HA LEU 19 HA LEU 19 1.596 5.437 1.917 128 1HB LEU 19 1HB LEU 19 -0.778 4.789 0.140 129 2HB LEU 19 2HB LEU 19 0.070 3.626 1.157 130 HG LEU 19 HG LEU 19 -0.473 5.627 2.951 131 1HD1 LEU 19 1HD1 LEU 19 -2.290 6.842 2.381 132 2HD1 LEU 19 2HD1 LEU 19 -2.049 6.250 0.736 133 3HD1 LEU 19 3HD1 LEU 19 -3.154 5.407 1.823 134 1HD2 LEU 19 1HD2 LEU 19 -2.713 3.781 2.754 135 2HD2 LEU 19 2HD2 LEU 19 -1.451 3.867 3.982 136 3HD2 LEU 19 3HD2 LEU 19 -1.180 2.946 2.502 137 H ALA 20 H ALA 20 2.085 3.272 0.454 138 HA ALA 20 HA ALA 20 3.118 4.151 -2.212 139 1HB ALA 20 1HB ALA 20 5.025 2.434 -1.001 140 2HB ALA 20 2HB ALA 20 5.203 4.156 -1.345 141 3HB ALA 20 3HB ALA 20 4.581 3.627 0.219 142 H CYS 21 H CYS 21 3.244 2.418 -3.735 143 HA CYS 21 HA CYS 21 1.588 0.073 -3.069 144 1HB CYS 21 1HB CYS 21 1.785 1.664 -5.214 145 2HB CYS 21 2HB CYS 21 2.993 0.470 -5.679 146 H LYS 22 H LYS 22 2.732 -1.478 -1.928 147 HA LYS 22 HA LYS 22 4.779 -3.030 -3.214 148 1HB LYS 22 1HB LYS 22 6.604 -2.289 -1.548 149 2HB LYS 22 2HB LYS 22 6.219 -1.159 -2.847 150 1HG LYS 22 1HG LYS 22 5.272 0.360 -1.428 151 2HG LYS 22 2HG LYS 22 4.584 -0.890 -0.390 152 1HD LYS 22 1HD LYS 22 6.423 -0.971 0.958 153 2HD LYS 22 2HD LYS 22 7.540 -0.726 -0.385 154 1HE LYS 22 1HE LYS 22 7.370 1.603 -0.280 155 2HE LYS 22 2HE LYS 22 5.769 1.546 0.485 156 1HZ LYS 22 1HZ LYS 22 7.839 2.013 1.945 157 2HZ LYS 22 2HZ LYS 22 8.087 0.336 1.838 158 3HZ LYS 22 3HZ LYS 22 6.652 0.944 2.511 159 H SER 23 H SER 23 4.229 -5.005 -2.332 160 HA SER 23 HA SER 23 3.896 -5.158 0.633 161 1HB SER 23 1HB SER 23 2.058 -6.947 -0.373 162 2HB SER 23 2HB SER 23 1.684 -5.324 0.195 163 HG SER 23 HG SER 23 1.689 -6.342 -2.332 164 H LYS 24 H LYS 24 4.193 -7.350 1.471 165 HA LYS 24 HA LYS 24 5.731 -9.157 -0.370 166 1HB LYS 24 1HB LYS 24 7.031 -9.672 1.777 167 2HB LYS 24 2HB LYS 24 7.268 -8.052 1.118 168 1HG LYS 24 1HG LYS 24 6.138 -7.037 2.834 169 2HG LYS 24 2HG LYS 24 5.010 -8.381 3.023 170 1HD LYS 24 1HD LYS 24 7.856 -8.930 3.698 171 2HD LYS 24 2HD LYS 24 6.971 -7.880 4.805 172 1HE LYS 24 1HE LYS 24 5.370 -9.557 5.301 173 2HE LYS 24 2HE LYS 24 5.810 -10.516 3.873 174 1HZ LYS 24 1HZ LYS 24 6.798 -11.118 6.201 175 2HZ LYS 24 2HZ LYS 24 7.884 -9.861 5.847 176 3HZ LYS 24 3HZ LYS 24 7.767 -11.204 4.812 177 H TRP 25 H TRP 25 2.918 -9.324 0.148 178 HA TRP 25 HA TRP 25 2.550 -12.037 0.795 179 1HB TRP 25 1HB TRP 25 3.278 -11.690 3.000 180 2HB TRP 25 2HB TRP 25 2.500 -10.115 3.115 181 HD1 TRP 25 HD TRP 25 0.963 -10.648 5.165 182 HE1 TRP 25 1HE TRP 25 -1.067 -12.202 5.498 183 HE3 TRP 25 3HE TRP 25 1.272 -13.431 0.896 184 HZ2 TRP 25 2HZ TRP 25 -2.386 -14.345 4.135 185 HZ3 TRP 25 3HZ TRP 25 -0.382 -15.220 0.439 186 HH2 TRP 25 HH TRP 25 -2.209 -15.680 2.051 187 HA PRO 26 HA PRO 26 -1.741 -9.692 1.212 188 1HB PRO 26 1HB PRO 26 -1.206 -7.011 0.308 189 2HB PRO 26 2HB PRO 26 -1.849 -7.527 1.868 190 1HG PRO 26 1HG PRO 26 0.808 -6.557 1.244 191 2HG PRO 26 2HG PRO 26 0.111 -6.915 2.824 192 1HD PRO 26 1HD PRO 26 2.127 -8.392 1.509 193 2HD PRO 26 2HD PRO 26 1.217 -8.904 2.948 194 H ARG 27 H ARG 27 0.814 -9.375 -1.080 195 HA ARG 27 HA ARG 27 0.861 -9.778 -3.387 196 1HB ARG 27 1HB ARG 27 -1.626 -10.890 -2.366 197 2HB ARG 27 2HB ARG 27 -1.793 -10.360 -4.041 198 1HG ARG 27 1HG ARG 27 0.311 -11.610 -4.579 199 2HG ARG 27 2HG ARG 27 0.312 -12.234 -2.929 200 1HD ARG 27 1HD ARG 27 -0.743 -13.850 -4.503 201 2HD ARG 27 2HD ARG 27 -1.928 -13.247 -3.327 202 HE ARG 27 HE ARG 27 -1.815 -11.543 -5.665 203 1HH1 ARG 27 1HH2 ARG 27 -2.169 -14.274 -6.851 204 2HH1 ARG 27 2HH2 ARG 27 -3.892 -14.450 -6.846 205 1HH2 ARG 27 1HH1 ARG 27 -4.413 -11.859 -4.602 206 2HH2 ARG 27 2HH1 ARG 27 -5.163 -13.082 -5.573 207 H ASN 28 H ASN 28 1.290 -7.601 -3.903 208 HA ASN 28 HA ASN 28 0.908 -5.566 -5.006 209 1HB ASN 28 1HB ASN 28 -1.361 -7.348 -5.878 210 2HB ASN 28 2HB ASN 28 -1.135 -5.737 -6.558 211 1HD2 ASN 28 1HD2 ASN 28 1.671 -5.590 -6.732 212 2HD2 ASN 28 2HD2 ASN 28 2.234 -6.780 -7.805 213 H ILE 29 H ILE 29 0.524 -4.321 -3.037 214 HA ILE 29 HA ILE 29 -2.201 -3.190 -2.977 215 HB ILE 29 HB ILE 29 -2.556 -3.573 -0.640 216 1HG1 ILE 29 1HG1 ILE 29 -0.789 -5.148 0.508 217 2HG1 ILE 29 2HG1 ILE 29 0.294 -4.565 -0.753 218 1HG2 ILE 29 1HG2 ILE 29 -3.060 -5.435 -2.288 219 2HG2 ILE 29 2HG2 ILE 29 -2.831 -5.970 -0.622 220 3HG2 ILE 29 3HG2 ILE 29 -1.540 -6.186 -1.805 221 1HD1 ILE 29 1HD1 ILE 29 0.444 -2.483 0.162 222 2HD1 ILE 29 2HD1 ILE 29 -1.259 -2.454 0.616 223 3HD1 ILE 29 3HD1 ILE 29 -0.090 -3.292 1.635 224 H CYS 30 H CYS 30 -2.077 -1.479 -0.973 225 HA CYS 30 HA CYS 30 0.480 0.028 -1.398 226 1HB CYS 30 1HB CYS 30 -1.993 0.652 -2.255 227 2HB CYS 30 2HB CYS 30 -2.074 1.354 -0.639 228 H VAL 31 H VAL 31 1.649 0.009 0.490 229 HA VAL 31 HA VAL 31 0.203 -0.207 3.088 230 HB VAL 31 HB VAL 31 2.532 -0.644 3.919 231 1HG1 VAL 31 1HG1 VAL 31 0.961 -2.429 3.017 232 2HG1 VAL 31 2HG1 VAL 31 2.676 -2.843 2.984 233 3HG1 VAL 31 3HG1 VAL 31 1.861 -2.336 1.503 234 1HG2 VAL 31 1HG2 VAL 31 3.732 -1.108 1.344 235 2HG2 VAL 31 2HG2 VAL 31 4.298 -0.070 2.653 236 3HG2 VAL 31 3HG2 VAL 31 3.188 0.568 1.442 237 H TRP 32 H TRP 32 0.115 1.492 4.491 238 HA TRP 32 HA TRP 32 0.471 4.159 3.861 239 1HB TRP 32 1HB TRP 32 -0.569 3.895 5.882 240 2HB TRP 32 2HB TRP 32 0.352 2.440 6.252 241 HD1 TRP 32 HD TRP 32 2.366 2.661 7.834 242 HE1 TRP 32 1HE TRP 32 3.474 4.616 9.090 243 HE3 TRP 32 3HE TRP 32 -0.040 6.594 5.637 244 HZ2 TRP 32 2HZ TRP 32 3.359 7.476 9.155 245 HZ3 TRP 32 3HZ TRP 32 0.480 8.922 6.313 246 HH2 TRP 32 HH TRP 32 2.174 9.367 8.068 247 H ASP 33 H ASP 33 2.206 5.653 4.005 248 HA ASP 33 HA ASP 33 4.928 4.425 4.069 249 1HB ASP 33 1HB ASP 33 4.243 5.632 2.045 250 2HB ASP 33 2HB ASP 33 3.846 7.055 3.009 251 HD2 ASP 33 HD2 ASP 33 7.089 8.025 2.382 252 H GLY 34 H GLY 34 5.890 4.620 6.063 253 1HA GLY 34 1HA GLY 34 6.616 7.023 7.267 254 2HA GLY 34 2HA GLY 34 5.069 6.607 8.006 255 H SER 35 H SER 35 5.588 3.697 7.763 256 HA SER 35 HA SER 35 7.155 3.399 10.240 257 1HB SER 35 1HB SER 35 6.402 0.958 9.781 258 2HB SER 35 2HB SER 35 5.146 2.149 10.113 259 HG SER 35 HG SER 35 5.738 0.770 7.805 260 H VAL 36 H VAL 36 9.052 4.251 8.616 261 HA VAL 36 HA VAL 36 10.759 1.910 8.165 262 HB VAL 36 HB VAL 36 9.190 2.134 6.165 263 1HG1 VAL 36 1HG1 VAL 36 9.278 4.662 6.200 264 2HG1 VAL 36 2HG1 VAL 36 9.566 3.944 4.615 265 3HG1 VAL 36 3HG1 VAL 36 10.922 4.549 5.568 266 1HG2 VAL 36 1HG2 VAL 36 11.681 1.219 6.270 267 2HG2 VAL 36 2HG2 VAL 36 12.000 2.618 5.242 268 3HG2 VAL 36 3HG2 VAL 36 10.848 1.386 4.724 Start of MODEL 12 1 1H ASP 1 1HT ASP 1 -10.232 5.040 -6.795 2 2H ASP 1 2HT ASP 1 -10.299 6.737 -6.834 3 3H ASP 1 3HT ASP 1 -11.719 5.823 -7.015 4 HA ASP 1 HA ASP 1 -11.329 6.875 -4.743 5 1HB ASP 1 1HB ASP 1 -12.841 4.923 -5.578 6 2HB ASP 1 2HB ASP 1 -11.667 3.878 -4.778 7 HD2 ASP 1 HD2 ASP 1 -13.753 4.506 -2.057 8 H CYS 2 H CYS 2 -9.514 7.317 -3.551 9 HA CYS 2 HA CYS 2 -7.075 5.882 -3.584 10 1HB CYS 2 1HB CYS 2 -6.604 7.802 -2.493 11 2HB CYS 2 2HB CYS 2 -8.321 8.119 -2.283 12 H VAL 3 H VAL 3 -6.178 4.825 -1.455 13 HA VAL 3 HA VAL 3 -8.259 3.093 -0.187 14 HB VAL 3 HB VAL 3 -5.596 2.140 -1.263 15 1HG1 VAL 3 1HG1 VAL 3 -8.112 0.809 -0.240 16 2HG1 VAL 3 2HG1 VAL 3 -6.468 0.634 0.372 17 3HG1 VAL 3 3HG1 VAL 3 -6.910 -0.063 -1.187 18 1HG2 VAL 3 1HG2 VAL 3 -8.318 1.902 -2.581 19 2HG2 VAL 3 2HG2 VAL 3 -6.779 1.327 -3.224 20 3HG2 VAL 3 3HG2 VAL 3 -7.081 3.057 -3.073 21 H ARG 4 H ARG 4 -7.228 1.881 1.730 22 HA ARG 4 HA ARG 4 -5.410 3.765 3.175 23 1HB ARG 4 1HB ARG 4 -7.171 1.548 4.256 24 2HB ARG 4 2HB ARG 4 -6.460 2.886 5.161 25 1HG ARG 4 1HG ARG 4 -7.815 4.265 3.257 26 2HG ARG 4 2HG ARG 4 -8.853 2.847 3.409 27 1HD ARG 4 1HD ARG 4 -7.924 4.012 5.978 28 2HD ARG 4 2HD ARG 4 -9.069 5.001 5.051 29 HE ARG 4 HE ARG 4 -9.695 2.117 5.389 30 1HH1 ARG 4 1HH2 ARG 4 -10.985 5.135 4.907 31 2HH1 ARG 4 2HH2 ARG 4 -12.248 5.000 6.083 32 1HH2 ARG 4 1HH1 ARG 4 -11.025 2.051 7.441 33 2HH2 ARG 4 2HH1 ARG 4 -12.270 3.253 7.520 34 H PHE 5 H PHE 5 -4.428 2.174 5.127 35 HA PHE 5 HA PHE 5 -2.159 0.935 4.131 36 1HB PHE 5 1HB PHE 5 -3.241 1.478 6.547 37 2HB PHE 5 2HB PHE 5 -3.451 -0.272 6.521 38 HD1 PHE 5 1HD PHE 5 -1.022 -0.852 4.725 39 HD2 PHE 5 2HD PHE 5 -1.519 1.559 8.241 40 HE1 PHE 5 1HE PHE 5 1.375 -1.151 5.265 41 HE2 PHE 5 2HE PHE 5 0.884 1.264 8.781 42 HZ PHE 5 HZ PHE 5 2.331 -0.091 7.290 43 H TRP 6 H TRP 6 -1.768 -0.964 3.055 44 HA TRP 6 HA TRP 6 -2.092 -3.133 2.175 45 1HB TRP 6 1HB TRP 6 -4.202 -3.347 4.344 46 2HB TRP 6 2HB TRP 6 -3.263 -4.656 3.627 47 HD1 TRP 6 HD TRP 6 -3.181 -2.092 6.347 48 HE1 TRP 6 1HE TRP 6 -0.947 -2.239 7.627 49 HE3 TRP 6 3HE TRP 6 -0.595 -5.224 3.260 50 HZ2 TRP 6 2HZ TRP 6 1.594 -3.519 7.380 51 HZ3 TRP 6 3HZ TRP 6 1.726 -5.897 3.807 52 HH2 TRP 6 HH TRP 6 2.824 -5.048 5.861 53 H GLY 7 H GLY 7 -3.121 -1.587 0.476 54 1HA GLY 7 1HA GLY 7 -5.930 -2.495 0.033 55 2HA GLY 7 2HA GLY 7 -5.418 -0.852 -0.350 56 H LYS 8 H LYS 8 -6.072 -3.687 -1.786 57 HA LYS 8 HA LYS 8 -4.142 -4.562 -3.489 58 1HB LYS 8 1HB LYS 8 -7.032 -4.073 -3.616 59 2HB LYS 8 2HB LYS 8 -6.276 -4.115 -5.208 60 1HG LYS 8 1HG LYS 8 -5.311 -6.296 -4.757 61 2HG LYS 8 2HG LYS 8 -5.883 -6.246 -3.088 62 1HD LYS 8 1HD LYS 8 -8.217 -6.188 -3.886 63 2HD LYS 8 2HD LYS 8 -7.648 -6.243 -5.553 64 1HE LYS 8 1HE LYS 8 -7.999 -8.512 -5.221 65 2HE LYS 8 2HE LYS 8 -6.341 -8.403 -4.594 66 1HZ LYS 8 1HZ LYS 8 -8.660 -7.812 -2.861 67 2HZ LYS 8 2HZ LYS 8 -7.082 -8.258 -2.415 68 3HZ LYS 8 3HZ LYS 8 -8.138 -9.412 -3.080 69 H CYS 9 H CYS 9 -2.662 -3.535 -4.767 70 HA CYS 9 HA CYS 9 -3.444 -1.127 -6.308 71 1HB CYS 9 1HB CYS 9 -2.783 -0.112 -4.272 72 2HB CYS 9 2HB CYS 9 -1.494 -1.283 -4.009 73 H SER 10 H SER 10 -2.027 -0.767 -8.089 74 HA SER 10 HA SER 10 -0.123 -3.004 -8.650 75 1HB SER 10 1HB SER 10 -2.220 -2.236 -10.080 76 2HB SER 10 2HB SER 10 -1.102 -1.010 -10.670 77 HG SER 10 HG SER 10 -1.084 -3.780 -10.993 78 H GLN 11 H GLN 11 -0.487 0.539 -8.845 79 HA GLN 11 HA GLN 11 2.486 0.789 -8.633 80 1HB GLN 11 1HB GLN 11 0.588 1.759 -10.732 81 2HB GLN 11 2HB GLN 11 1.936 2.812 -10.299 82 1HG GLN 11 1HG GLN 11 3.415 0.711 -10.581 83 2HG GLN 11 2HG GLN 11 2.031 0.014 -11.425 84 1HE2 GLN 11 1HE2 GLN 11 4.865 1.522 -12.097 85 2HE2 GLN 11 2HE2 GLN 11 4.436 2.361 -13.509 86 H THR 12 H THR 12 2.876 3.373 -8.333 87 HA THR 12 HA THR 12 1.521 4.079 -5.864 88 HB THR 12 HB THR 12 3.885 4.599 -6.396 89 HG1 THR 12 1HG THR 12 2.079 6.723 -5.961 90 1HG2 THR 12 1HG2 THR 12 3.347 6.884 -8.111 91 2HG2 THR 12 2HG2 THR 12 2.809 5.381 -8.857 92 3HG2 THR 12 3HG2 THR 12 4.486 5.557 -8.344 93 H SER 13 H SER 13 -0.716 4.329 -6.373 94 HA SER 13 HA SER 13 -1.552 6.944 -7.198 95 1HB SER 13 1HB SER 13 -0.749 6.179 -9.367 96 2HB SER 13 2HB SER 13 -1.688 4.697 -9.229 97 HG SER 13 HG SER 13 -3.459 6.488 -8.892 98 H ASP 14 H ASP 14 -2.736 3.590 -7.701 99 HA ASP 14 HA ASP 14 -5.437 3.867 -7.270 100 1HB ASP 14 1HB ASP 14 -3.587 1.824 -7.345 101 2HB ASP 14 2HB ASP 14 -4.240 1.673 -5.713 102 HD2 ASP 14 HD2 ASP 14 -7.517 1.308 -7.195 103 H CYS 15 H CYS 15 -3.434 2.833 -4.494 104 HA CYS 15 HA CYS 15 -5.292 3.570 -2.494 105 1HB CYS 15 1HB CYS 15 -3.343 3.341 -1.007 106 2HB CYS 15 2HB CYS 15 -3.309 2.091 -2.249 107 H CYS 16 H CYS 16 -4.212 5.273 -0.694 108 HA CYS 16 HA CYS 16 -4.619 7.902 -1.898 109 1HB CYS 16 1HB CYS 16 -4.546 6.615 0.700 110 2HB CYS 16 2HB CYS 16 -3.661 8.140 0.724 111 HA PRO 17 HA PRO 17 -0.451 9.063 -2.747 112 1HB PRO 17 1HB PRO 17 -0.764 11.675 -1.575 113 2HB PRO 17 2HB PRO 17 -0.821 11.241 -3.289 114 1HG PRO 17 1HG PRO 17 -2.997 12.038 -1.606 115 2HG PRO 17 2HG PRO 17 -3.059 11.573 -3.308 116 1HD PRO 17 1HD PRO 17 -4.023 10.084 -1.030 117 2HD PRO 17 2HD PRO 17 -4.088 9.619 -2.746 118 H HIS 18 H HIS 18 -1.742 8.983 0.423 119 HA HIS 18 HA HIS 18 0.750 9.825 1.746 120 1HB HIS 18 1HB HIS 18 -2.026 9.615 2.306 121 2HB HIS 18 2HB HIS 18 -1.157 8.660 3.507 122 HD1 HIS 18 1HD HIS 18 -0.298 12.226 1.936 123 HD2 HIS 18 2HD HIS 18 -0.707 10.099 5.501 124 HE1 HIS 18 1HE HIS 18 0.038 12.434 6.144 125 HE2 HIS 18 2HE HIS 18 0.037 12.434 6.144 126 H LEU 19 H LEU 19 0.035 7.123 0.126 127 HA LEU 19 HA LEU 19 1.558 5.378 2.029 128 1HB LEU 19 1HB LEU 19 -0.862 4.677 0.328 129 2HB LEU 19 2HB LEU 19 0.037 3.538 1.332 130 HG LEU 19 HG LEU 19 -0.484 5.531 3.130 131 1HD1 LEU 19 1HD1 LEU 19 -2.075 6.883 2.255 132 2HD1 LEU 19 2HD1 LEU 19 -2.383 5.781 0.913 133 3HD1 LEU 19 3HD1 LEU 19 -3.179 5.526 2.467 134 1HD2 LEU 19 1HD2 LEU 19 -1.253 2.846 2.639 135 2HD2 LEU 19 2HD2 LEU 19 -2.725 3.719 3.065 136 3HD2 LEU 19 3HD2 LEU 19 -1.346 3.724 4.166 137 H ALA 20 H ALA 20 2.015 3.205 0.498 138 HA ALA 20 HA ALA 20 2.923 4.167 -2.183 139 1HB ALA 20 1HB ALA 20 5.053 2.699 -1.381 140 2HB ALA 20 2HB ALA 20 4.940 4.437 -1.111 141 3HB ALA 20 3HB ALA 20 4.515 3.317 0.182 142 H CYS 21 H CYS 21 3.189 2.415 -3.708 143 HA CYS 21 HA CYS 21 1.588 0.028 -3.050 144 1HB CYS 21 1HB CYS 21 1.761 1.583 -5.217 145 2HB CYS 21 2HB CYS 21 3.044 0.448 -5.631 146 H LYS 22 H LYS 22 3.660 -0.203 -1.417 147 HA LYS 22 HA LYS 22 6.014 -1.447 -2.596 148 1HB LYS 22 1HB LYS 22 5.030 -1.604 0.261 149 2HB LYS 22 2HB LYS 22 6.696 -1.629 -0.311 150 1HG LYS 22 1HG LYS 22 5.530 0.754 -1.316 151 2HG LYS 22 2HG LYS 22 5.075 0.646 0.386 152 1HD LYS 22 1HD LYS 22 7.184 1.067 1.073 153 2HD LYS 22 2HD LYS 22 7.861 -0.109 -0.058 154 1HE LYS 22 1HE LYS 22 7.457 1.637 -1.896 155 2HE LYS 22 2HE LYS 22 7.189 2.798 -0.580 156 1HZ LYS 22 1HZ LYS 22 9.320 2.581 0.180 157 2HZ LYS 22 2HZ LYS 22 9.593 2.346 -1.482 158 3HZ LYS 22 3HZ LYS 22 9.510 1.011 -0.432 159 H SER 23 H SER 23 6.442 -3.631 -2.765 160 HA SER 23 HA SER 23 4.285 -5.545 -1.945 161 1HB SER 23 1HB SER 23 5.767 -5.142 -4.535 162 2HB SER 23 2HB SER 23 5.109 -6.725 -4.139 163 HG SER 23 HG SER 23 3.708 -5.196 -5.330 164 H LYS 24 H LYS 24 6.361 -5.207 -0.206 165 HA LYS 24 HA LYS 24 8.363 -7.342 -0.834 166 1HB LYS 24 1HB LYS 24 8.336 -5.355 1.452 167 2HB LYS 24 2HB LYS 24 9.721 -6.238 0.807 168 1HG LYS 24 1HG LYS 24 9.437 -5.028 -1.358 169 2HG LYS 24 2HG LYS 24 8.137 -4.086 -0.628 170 1HD LYS 24 1HD LYS 24 10.299 -3.942 1.181 171 2HD LYS 24 2HD LYS 24 10.992 -3.689 -0.423 172 1HE LYS 24 1HE LYS 24 9.628 -1.802 -0.847 173 2HE LYS 24 2HE LYS 24 8.487 -2.231 0.443 174 1HZ LYS 24 1HZ LYS 24 10.294 -1.951 2.053 175 2HZ LYS 24 2HZ LYS 24 9.980 -0.508 1.214 176 3HZ LYS 24 3HZ LYS 24 11.333 -1.451 0.810 177 H TRP 25 H TRP 25 5.466 -7.619 0.122 178 HA TRP 25 HA TRP 25 5.703 -9.886 1.770 179 1HB TRP 25 1HB TRP 25 6.599 -8.747 3.570 180 2HB TRP 25 2HB TRP 25 5.810 -7.235 3.148 181 HD1 TRP 25 HD TRP 25 4.202 -6.626 5.020 182 HE1 TRP 25 1HE TRP 25 2.466 -7.886 6.446 183 HE3 TRP 25 3HE TRP 25 4.936 -11.382 3.310 184 HZ2 TRP 25 2HZ TRP 25 1.512 -10.557 6.817 185 HZ3 TRP 25 3HZ TRP 25 3.600 -13.264 4.217 186 HH2 TRP 25 HH TRP 25 1.892 -12.858 5.966 187 HA PRO 26 HA PRO 26 1.155 -8.121 2.097 188 1HB PRO 26 1HB PRO 26 1.126 -5.743 0.488 189 2HB PRO 26 2HB PRO 26 0.780 -5.883 2.211 190 1HG PRO 26 1HG PRO 26 3.109 -4.750 0.941 191 2HG PRO 26 2HG PRO 26 2.722 -4.808 2.663 192 1HD PRO 26 1HD PRO 26 4.742 -6.292 1.305 193 2HD PRO 26 2HD PRO 26 4.229 -6.477 2.999 194 H ARG 27 H ARG 27 2.998 -7.130 -0.767 195 HA ARG 27 HA ARG 27 2.911 -7.840 -3.004 196 1HB ARG 27 1HB ARG 27 1.196 -10.045 -1.831 197 2HB ARG 27 2HB ARG 27 2.084 -10.099 -3.350 198 1HG ARG 27 1HG ARG 27 4.189 -10.076 -2.247 199 2HG ARG 27 2HG ARG 27 3.464 -9.600 -0.712 200 1HD ARG 27 1HD ARG 27 3.123 -12.275 -2.117 201 2HD ARG 27 2HD ARG 27 3.962 -11.979 -0.583 202 HE ARG 27 HE ARG 27 1.516 -10.936 -0.036 203 1HH1 ARG 27 1HH2 ARG 27 2.238 -13.624 1.045 204 2HH1 ARG 27 2HH2 ARG 27 0.969 -14.628 0.420 205 1HH2 ARG 27 1HH1 ARG 27 -0.027 -12.331 -1.979 206 2HH2 ARG 27 2HH1 ARG 27 -0.312 -13.894 -1.290 207 H ASN 28 H ASN 28 1.756 -6.726 -4.446 208 HA ASN 28 HA ASN 28 -0.046 -5.936 -5.719 209 1HB ASN 28 1HB ASN 28 -1.542 -8.099 -4.221 210 2HB ASN 28 2HB ASN 28 -1.985 -7.392 -5.774 211 1HD2 ASN 28 1HD2 ASN 28 -1.011 -8.264 -7.648 212 2HD2 ASN 28 2HD2 ASN 28 0.198 -9.455 -7.618 213 H ILE 29 H ILE 29 0.404 -4.512 -3.200 214 HA ILE 29 HA ILE 29 -2.263 -3.282 -2.988 215 HB ILE 29 HB ILE 29 -2.558 -3.610 -0.653 216 1HG1 ILE 29 1HG1 ILE 29 -0.754 -5.222 0.452 217 2HG1 ILE 29 2HG1 ILE 29 0.286 -4.571 -0.813 218 1HG2 ILE 29 1HG2 ILE 29 -2.778 -6.042 -0.502 219 2HG2 ILE 29 2HG2 ILE 29 -1.652 -6.258 -1.840 220 3HG2 ILE 29 3HG2 ILE 29 -3.225 -5.512 -2.122 221 1HD1 ILE 29 1HD1 ILE 29 -0.181 -3.376 1.629 222 2HD1 ILE 29 2HD1 ILE 29 0.431 -2.547 0.198 223 3HD1 ILE 29 3HD1 ILE 29 -1.294 -2.516 0.566 224 H CYS 30 H CYS 30 -1.995 -1.603 -0.973 225 HA CYS 30 HA CYS 30 0.588 -0.152 -1.445 226 1HB CYS 30 1HB CYS 30 -1.677 0.597 -2.502 227 2HB CYS 30 2HB CYS 30 -2.085 1.113 -0.868 228 H VAL 31 H VAL 31 1.703 -0.058 0.472 229 HA VAL 31 HA VAL 31 0.180 -0.195 3.035 230 HB VAL 31 HB VAL 31 2.514 -0.682 3.910 231 1HG1 VAL 31 1HG1 VAL 31 1.935 -2.582 1.671 232 2HG1 VAL 31 2HG1 VAL 31 0.701 -2.346 2.907 233 3HG1 VAL 31 3HG1 VAL 31 2.305 -2.925 3.361 234 1HG2 VAL 31 1HG2 VAL 31 3.472 -1.315 1.207 235 2HG2 VAL 31 2HG2 VAL 31 4.322 -0.552 2.550 236 3HG2 VAL 31 3HG2 VAL 31 3.285 0.414 1.500 237 H TRP 32 H TRP 32 0.202 1.493 4.456 238 HA TRP 32 HA TRP 32 0.699 4.144 3.797 239 1HB TRP 32 1HB TRP 32 -0.397 3.963 5.796 240 2HB TRP 32 2HB TRP 32 0.414 2.449 6.193 241 HD1 TRP 32 HD TRP 32 2.390 2.538 7.828 242 HE1 TRP 32 1HE TRP 32 3.600 4.417 9.107 243 HE3 TRP 32 3HE TRP 32 0.332 6.620 5.550 244 HZ2 TRP 32 2HZ TRP 32 3.687 7.279 9.160 245 HZ3 TRP 32 3HZ TRP 32 0.997 8.908 6.232 246 HH2 TRP 32 HH TRP 32 2.670 9.244 8.032 247 H ASP 33 H ASP 33 2.540 5.467 3.768 248 HA ASP 33 HA ASP 33 5.117 4.385 3.342 249 1HB ASP 33 1HB ASP 33 3.993 6.755 2.979 250 2HB ASP 33 2HB ASP 33 4.705 7.102 4.557 251 HD2 ASP 33 HD2 ASP 33 7.263 7.876 2.176 252 H GLY 34 H GLY 34 7.009 4.406 4.750 253 1HA GLY 34 1HA GLY 34 6.320 4.342 7.663 254 2HA GLY 34 2HA GLY 34 7.457 3.209 6.931 255 H SER 35 H SER 35 7.059 6.763 6.712 256 HA SER 35 HA SER 35 9.992 7.063 6.923 257 1HB SER 35 1HB SER 35 9.382 9.450 6.427 258 2HB SER 35 2HB SER 35 8.752 8.314 5.237 259 HG SER 35 HG SER 35 6.887 9.136 5.725 260 H VAL 36 H VAL 36 9.385 6.096 9.311 261 HA VAL 36 HA VAL 36 8.769 8.361 11.157 262 HB VAL 36 HB VAL 36 9.111 5.416 11.769 263 1HG1 VAL 36 1HG1 VAL 36 8.726 7.641 13.391 264 2HG1 VAL 36 2HG1 VAL 36 8.402 5.967 13.842 265 3HG1 VAL 36 3HG1 VAL 36 7.102 6.977 13.211 266 1HG2 VAL 36 1HG2 VAL 36 7.431 5.386 10.107 267 2HG2 VAL 36 2HG2 VAL 36 6.760 6.932 10.632 268 3HG2 VAL 36 3HG2 VAL 36 6.518 5.484 11.612 Start of MODEL 13 1 1H ASP 1 1HT ASP 1 -12.851 7.228 -5.972 2 2H ASP 1 2HT ASP 1 -11.729 6.042 -6.446 3 3H ASP 1 3HT ASP 1 -11.189 7.566 -5.921 4 HA ASP 1 HA ASP 1 -12.274 7.044 -3.707 5 1HB ASP 1 1HB ASP 1 -13.027 4.838 -5.390 6 2HB ASP 1 2HB ASP 1 -12.086 4.220 -4.031 7 HD2 ASP 1 HD2 ASP 1 -15.347 6.246 -3.029 8 H CYS 2 H CYS 2 -10.522 7.124 -2.355 9 HA CYS 2 HA CYS 2 -7.878 6.263 -3.310 10 1HB CYS 2 1HB CYS 2 -9.021 8.129 -1.480 11 2HB CYS 2 2HB CYS 2 -7.948 7.074 -0.560 12 H VAL 3 H VAL 3 -6.483 4.996 -1.710 13 HA VAL 3 HA VAL 3 -8.099 2.858 -0.364 14 HB VAL 3 HB VAL 3 -5.419 2.498 -1.723 15 1HG1 VAL 3 1HG1 VAL 3 -6.243 0.142 -1.850 16 2HG1 VAL 3 2HG1 VAL 3 -7.681 0.632 -0.951 17 3HG1 VAL 3 3HG1 VAL 3 -6.091 0.725 -0.191 18 1HG2 VAL 3 1HG2 VAL 3 -8.133 2.787 -2.891 19 2HG2 VAL 3 2HG2 VAL 3 -7.204 1.402 -3.462 20 3HG2 VAL 3 3HG2 VAL 3 -6.557 3.033 -3.640 21 H ARG 4 H ARG 4 -7.232 2.122 1.642 22 HA ARG 4 HA ARG 4 -5.161 3.925 2.810 23 1HB ARG 4 1HB ARG 4 -6.155 3.084 4.952 24 2HB ARG 4 2HB ARG 4 -7.336 3.859 3.898 25 1HG ARG 4 1HG ARG 4 -8.527 1.957 3.700 26 2HG ARG 4 2HG ARG 4 -7.084 1.024 3.296 27 1HD ARG 4 1HD ARG 4 -6.540 0.714 5.635 28 2HD ARG 4 2HD ARG 4 -7.828 1.832 6.129 29 HE ARG 4 HE ARG 4 -9.325 0.108 4.774 30 1HH1 ARG 4 1HH1 ARG 4 -7.333 -0.217 7.478 31 2HH1 ARG 4 2HH1 ARG 4 -7.520 -1.934 7.618 32 1HH2 ARG 4 1HH2 ARG 4 -9.254 -2.253 4.633 33 2HH2 ARG 4 2HH2 ARG 4 -8.607 -3.087 6.006 34 H PHE 5 H PHE 5 -4.221 2.491 4.868 35 HA PHE 5 HA PHE 5 -2.084 0.999 4.042 36 1HB PHE 5 1HB PHE 5 -3.268 1.685 6.395 37 2HB PHE 5 2HB PHE 5 -3.502 -0.062 6.416 38 HD1 PHE 5 1HD PHE 5 -1.623 1.785 8.165 39 HD2 PHE 5 2HD PHE 5 -1.001 -0.715 4.730 40 HE1 PHE 5 1HE PHE 5 0.749 1.477 8.817 41 HE2 PHE 5 2HE PHE 5 1.370 -1.022 5.380 42 HZ PHE 5 HZ PHE 5 2.246 0.074 7.426 43 H TRP 6 H TRP 6 -1.781 -0.951 3.053 44 HA TRP 6 HA TRP 6 -2.214 -3.119 2.217 45 1HB TRP 6 1HB TRP 6 -4.328 -3.177 4.384 46 2HB TRP 6 2HB TRP 6 -3.421 -4.539 3.729 47 HD1 TRP 6 HD TRP 6 -3.300 -1.895 6.354 48 HE1 TRP 6 1HE TRP 6 -1.074 -2.027 7.645 49 HE3 TRP 6 3HE TRP 6 -0.736 -5.152 3.377 50 HZ2 TRP 6 2HZ TRP 6 1.451 -3.340 7.452 51 HZ3 TRP 6 3HZ TRP 6 1.577 -5.830 3.955 52 HH2 TRP 6 HH TRP 6 2.674 -4.929 5.988 53 H GLY 7 H GLY 7 -3.112 -1.923 0.340 54 1HA GLY 7 1HA GLY 7 -5.951 -2.663 -0.082 55 2HA GLY 7 2HA GLY 7 -5.417 -1.032 -0.498 56 H LYS 8 H LYS 8 -5.945 -4.004 -1.800 57 HA LYS 8 HA LYS 8 -3.945 -4.876 -3.414 58 1HB LYS 8 1HB LYS 8 -6.650 -5.110 -3.337 59 2HB LYS 8 2HB LYS 8 -6.457 -4.235 -4.857 60 1HG LYS 8 1HG LYS 8 -6.370 -6.582 -5.380 61 2HG LYS 8 2HG LYS 8 -4.726 -5.960 -5.517 62 1HD LYS 8 1HD LYS 8 -4.038 -7.458 -3.988 63 2HD LYS 8 2HD LYS 8 -5.126 -6.734 -2.802 64 1HE LYS 8 1HE LYS 8 -6.728 -8.360 -3.085 65 2HE LYS 8 2HE LYS 8 -6.380 -8.542 -4.818 66 1HZ LYS 8 1HZ LYS 8 -5.589 -10.430 -3.417 67 2HZ LYS 8 2HZ LYS 8 -4.504 -9.360 -2.667 68 3HZ LYS 8 3HZ LYS 8 -4.370 -9.685 -4.328 69 H CYS 9 H CYS 9 -2.473 -3.857 -4.672 70 HA CYS 9 HA CYS 9 -3.316 -1.610 -6.425 71 1HB CYS 9 1HB CYS 9 -2.628 -0.432 -4.486 72 2HB CYS 9 2HB CYS 9 -1.322 -1.569 -4.159 73 H SER 10 H SER 10 -1.574 -1.126 -8.045 74 HA SER 10 HA SER 10 0.215 -3.494 -8.514 75 1HB SER 10 1HB SER 10 -1.718 -1.980 -10.201 76 2HB SER 10 2HB SER 10 -0.233 -2.507 -10.987 77 HG SER 10 HG SER 10 -1.897 -4.195 -9.426 78 H GLN 11 H GLN 11 -0.245 -0.021 -9.247 79 HA GLN 11 HA GLN 11 2.720 0.331 -9.030 80 1HB GLN 11 1HB GLN 11 1.017 0.493 -11.359 81 2HB GLN 11 2HB GLN 11 1.722 2.077 -11.031 82 1HG GLN 11 1HG GLN 11 3.955 0.779 -10.734 83 2HG GLN 11 2HG GLN 11 3.130 -0.529 -11.585 84 1HE2 GLN 11 1HE2 GLN 11 4.599 -0.214 -13.455 85 2HE2 GLN 11 2HE2 GLN 11 4.375 1.099 -14.507 86 H THR 12 H THR 12 2.926 3.011 -9.376 87 HA THR 12 HA THR 12 1.635 4.099 -6.994 88 HB THR 12 HB THR 12 3.329 5.383 -9.161 89 HG1 THR 12 1HG THR 12 4.060 3.489 -7.730 90 1HG2 THR 12 1HG2 THR 12 2.312 7.124 -7.907 91 2HG2 THR 12 2HG2 THR 12 3.911 6.918 -7.187 92 3HG2 THR 12 3HG2 THR 12 2.490 6.240 -6.391 93 H SER 13 H SER 13 -0.638 3.994 -7.615 94 HA SER 13 HA SER 13 -1.747 6.389 -8.626 95 1HB SER 13 1HB SER 13 -0.837 5.996 -10.750 96 2HB SER 13 2HB SER 13 -1.048 4.252 -10.620 97 HG SER 13 HG SER 13 -2.745 6.152 -11.569 98 H ASP 14 H ASP 14 -2.291 4.308 -6.643 99 HA ASP 14 HA ASP 14 -5.085 3.610 -7.471 100 1HB ASP 14 1HB ASP 14 -2.837 1.891 -6.965 101 2HB ASP 14 2HB ASP 14 -4.053 1.618 -5.717 102 HD2 ASP 14 HD2 ASP 14 -6.295 0.300 -8.007 103 H CYS 15 H CYS 15 -3.015 3.263 -4.554 104 HA CYS 15 HA CYS 15 -5.220 4.015 -2.793 105 1HB CYS 15 1HB CYS 15 -3.590 3.580 -1.063 106 2HB CYS 15 2HB CYS 15 -3.340 2.379 -2.329 107 H CYS 16 H CYS 16 -4.319 5.731 -0.956 108 HA CYS 16 HA CYS 16 -4.241 8.289 -2.361 109 1HB CYS 16 1HB CYS 16 -4.783 7.206 0.269 110 2HB CYS 16 2HB CYS 16 -3.761 8.637 0.376 111 HA PRO 17 HA PRO 17 0.041 9.253 -2.404 112 1HB PRO 17 1HB PRO 17 -0.228 11.754 -0.997 113 2HB PRO 17 2HB PRO 17 -0.086 11.499 -2.745 114 1HG PRO 17 1HG PRO 17 -2.405 12.311 -1.269 115 2HG PRO 17 2HG PRO 17 -2.268 12.037 -3.009 116 1HD PRO 17 1HD PRO 17 -3.650 10.414 -1.066 117 2HD PRO 17 2HD PRO 17 -3.501 10.132 -2.819 118 H HIS 18 H HIS 18 -1.672 9.044 0.570 119 HA HIS 18 HA HIS 18 0.636 9.580 2.285 120 1HB HIS 18 1HB HIS 18 -2.193 9.345 2.450 121 2HB HIS 18 2HB HIS 18 -1.485 8.237 3.627 122 HD1 HIS 18 1HD HIS 18 -0.348 11.921 2.617 123 HD2 HIS 18 2HD HIS 18 -1.359 9.445 5.819 124 HE1 HIS 18 1HE HIS 18 -0.675 11.666 6.825 125 HE2 HIS 18 2HE HIS 18 -0.676 11.667 6.825 126 H LEU 19 H LEU 19 0.071 7.102 0.265 127 HA LEU 19 HA LEU 19 1.518 5.163 2.014 128 1HB LEU 19 1HB LEU 19 -0.928 4.552 0.318 129 2HB LEU 19 2HB LEU 19 -0.066 3.413 1.355 130 HG LEU 19 HG LEU 19 -0.582 5.412 3.132 131 1HD1 LEU 19 1HD1 LEU 19 -2.415 6.645 2.619 132 2HD1 LEU 19 2HD1 LEU 19 -2.083 6.175 0.951 133 3HD1 LEU 19 3HD1 LEU 19 -3.250 5.265 1.909 134 1HD2 LEU 19 1HD2 LEU 19 -1.802 2.824 2.403 135 2HD2 LEU 19 2HD2 LEU 19 -2.831 3.869 3.383 136 3HD2 LEU 19 3HD2 LEU 19 -1.237 3.399 3.970 137 H ALA 20 H ALA 20 1.956 3.117 0.383 138 HA ALA 20 HA ALA 20 2.648 4.127 -2.333 139 1HB ALA 20 1HB ALA 20 4.949 2.841 -1.622 140 2HB ALA 20 2HB ALA 20 4.714 4.582 -1.455 141 3HB ALA 20 3HB ALA 20 4.463 3.521 -0.068 142 H CYS 21 H CYS 21 3.048 2.360 -3.838 143 HA CYS 21 HA CYS 21 1.608 -0.100 -3.129 144 1HB CYS 21 1HB CYS 21 1.734 1.372 -5.338 145 2HB CYS 21 2HB CYS 21 3.120 0.340 -5.681 146 H LYS 22 H LYS 22 3.284 -0.698 -1.437 147 HA LYS 22 HA LYS 22 5.872 -1.659 -2.502 148 1HB LYS 22 1HB LYS 22 4.671 -1.811 0.283 149 2HB LYS 22 2HB LYS 22 6.372 -1.996 -0.144 150 1HG LYS 22 1HG LYS 22 6.269 0.356 -1.107 151 2HG LYS 22 2HG LYS 22 4.685 0.508 -0.345 152 1HD LYS 22 1HD LYS 22 5.561 0.602 1.772 153 2HD LYS 22 2HD LYS 22 6.883 -0.496 1.385 154 1HE LYS 22 1HE LYS 22 6.860 2.223 0.106 155 2HE LYS 22 2HE LYS 22 7.399 2.067 1.789 156 1HZ LYS 22 1HZ LYS 22 8.352 0.209 -0.303 157 2HZ LYS 22 2HZ LYS 22 9.048 0.554 1.209 158 3HZ LYS 22 3HZ LYS 22 9.126 1.696 -0.047 159 H SER 23 H SER 23 6.387 -3.842 -2.666 160 HA SER 23 HA SER 23 4.220 -5.821 -2.055 161 1HB SER 23 1HB SER 23 5.666 -5.141 -4.560 162 2HB SER 23 2HB SER 23 5.402 -6.855 -4.261 163 HG SER 23 HG SER 23 3.653 -4.955 -5.034 164 H LYS 24 H LYS 24 5.942 -5.787 -0.101 165 HA LYS 24 HA LYS 24 7.969 -7.917 -0.712 166 1HB LYS 24 1HB LYS 24 8.114 -5.581 1.228 167 2HB LYS 24 2HB LYS 24 9.376 -6.793 0.998 168 1HG LYS 24 1HG LYS 24 9.495 -6.129 -1.417 169 2HG LYS 24 2HG LYS 24 8.353 -4.829 -1.075 170 1HD LYS 24 1HD LYS 24 10.087 -3.541 -0.446 171 2HD LYS 24 2HD LYS 24 10.365 -4.643 0.902 172 1HE LYS 24 1HE LYS 24 12.262 -5.419 -0.062 173 2HE LYS 24 2HE LYS 24 11.396 -5.776 -1.569 174 1HZ LYS 24 1HZ LYS 24 11.877 -3.765 -2.443 175 2HZ LYS 24 2HZ LYS 24 13.202 -3.839 -1.380 176 3HZ LYS 24 3HZ LYS 24 11.810 -2.964 -0.950 177 H TRP 25 H TRP 25 5.117 -7.943 0.315 178 HA TRP 25 HA TRP 25 5.202 -10.042 2.159 179 1HB TRP 25 1HB TRP 25 6.321 -8.810 3.792 180 2HB TRP 25 2HB TRP 25 5.559 -7.300 3.325 181 HD1 TRP 25 HD TRP 25 3.887 -6.494 5.024 182 HE1 TRP 25 1HE TRP 25 2.293 -7.581 6.737 183 HE3 TRP 25 3HE TRP 25 4.871 -11.416 4.126 184 HZ2 TRP 25 2HZ TRP 25 1.541 -10.201 7.611 185 HZ3 TRP 25 3HZ TRP 25 3.707 -13.189 5.411 186 HH2 TRP 25 HH TRP 25 2.044 -12.588 7.150 187 HA PRO 26 HA PRO 26 0.889 -7.719 2.570 188 1HB PRO 26 1HB PRO 26 1.005 -5.666 0.570 189 2HB PRO 26 2HB PRO 26 0.743 -5.474 2.301 190 1HG PRO 26 1HG PRO 26 3.102 -4.853 0.758 191 2HG PRO 26 2HG PRO 26 2.808 -4.564 2.474 192 1HD PRO 26 1HD PRO 26 4.594 -6.459 1.363 193 2HD PRO 26 2HD PRO 26 4.108 -6.330 3.069 194 H ARG 27 H ARG 27 2.778 -8.023 -0.365 195 HA ARG 27 HA ARG 27 2.369 -9.214 -2.342 196 1HB ARG 27 1HB ARG 27 0.541 -10.277 -0.301 197 2HB ARG 27 2HB ARG 27 0.006 -10.563 -1.956 198 1HG ARG 27 1HG ARG 27 1.916 -11.798 -2.495 199 2HG ARG 27 2HG ARG 27 2.868 -11.071 -1.201 200 1HD ARG 27 1HD ARG 27 2.132 -13.484 -0.778 201 2HD ARG 27 2HD ARG 27 1.663 -12.330 0.487 202 HE ARG 27 HE ARG 27 -0.310 -12.599 -1.663 203 1HH1 ARG 27 1HH2 ARG 27 0.747 -14.918 0.435 204 2HH1 ARG 27 2HH2 ARG 27 -0.723 -15.057 1.340 205 1HH2 ARG 27 1HH1 ARG 27 -2.183 -12.258 -0.088 206 2HH2 ARG 27 2HH1 ARG 27 -2.382 -13.553 1.045 207 H ASN 28 H ASN 28 1.975 -7.149 -3.419 208 HA ASN 28 HA ASN 28 0.765 -5.910 -5.007 209 1HB ASN 28 1HB ASN 28 -1.394 -7.963 -4.514 210 2HB ASN 28 2HB ASN 28 -1.108 -7.035 -5.985 211 1HD2 ASN 28 1HD2 ASN 28 0.656 -7.694 -7.376 212 2HD2 ASN 28 2HD2 ASN 28 1.479 -9.160 -7.151 213 H ILE 29 H ILE 29 0.627 -4.380 -2.917 214 HA ILE 29 HA ILE 29 -2.110 -3.327 -2.926 215 HB ILE 29 HB ILE 29 -2.528 -3.492 -0.578 216 1HG1 ILE 29 1HG1 ILE 29 -0.726 -4.937 0.731 217 2HG1 ILE 29 2HG1 ILE 29 0.350 -4.335 -0.531 218 1HG2 ILE 29 1HG2 ILE 29 -2.670 -5.907 -0.251 219 2HG2 ILE 29 2HG2 ILE 29 -1.456 -6.185 -1.495 220 3HG2 ILE 29 3HG2 ILE 29 -3.034 -5.530 -1.930 221 1HD1 ILE 29 1HD1 ILE 29 -0.302 -2.984 1.790 222 2HD1 ILE 29 2HD1 ILE 29 0.378 -2.249 0.338 223 3HD1 ILE 29 3HD1 ILE 29 -1.363 -2.248 0.598 224 H CYS 30 H CYS 30 -2.054 -1.474 -1.055 225 HA CYS 30 HA CYS 30 0.473 0.066 -1.517 226 1HB CYS 30 1HB CYS 30 -2.156 0.559 -2.251 227 2HB CYS 30 2HB CYS 30 -1.975 1.510 -0.776 228 H VAL 31 H VAL 31 1.623 -0.068 0.412 229 HA VAL 31 HA VAL 31 0.135 -0.101 2.988 230 HB VAL 31 HB VAL 31 2.508 -0.563 3.845 231 1HG1 VAL 31 1HG1 VAL 31 2.327 -2.854 3.333 232 2HG1 VAL 31 2HG1 VAL 31 1.627 -2.536 1.748 233 3HG1 VAL 31 3HG1 VAL 31 0.672 -2.261 3.206 234 1HG2 VAL 31 1HG2 VAL 31 4.224 -1.042 2.283 235 2HG2 VAL 31 2HG2 VAL 31 3.502 0.454 1.692 236 3HG2 VAL 31 3HG2 VAL 31 3.093 -1.082 0.931 237 H TRP 32 H TRP 32 0.177 1.579 4.403 238 HA TRP 32 HA TRP 32 0.711 4.227 3.752 239 1HB TRP 32 1HB TRP 32 -0.435 4.017 5.727 240 2HB TRP 32 2HB TRP 32 0.408 2.530 6.155 241 HD1 TRP 32 HD TRP 32 2.475 2.699 7.710 242 HE1 TRP 32 1HE TRP 32 3.572 4.628 9.022 243 HE3 TRP 32 3HE TRP 32 0.065 6.677 5.602 244 HZ2 TRP 32 2HZ TRP 32 3.444 7.482 9.158 245 HZ3 TRP 32 3HZ TRP 32 0.572 8.988 6.340 246 HH2 TRP 32 HH TRP 32 2.256 9.396 8.114 247 H ASP 33 H ASP 33 2.561 5.507 3.687 248 HA ASP 33 HA ASP 33 5.173 4.144 3.798 249 1HB ASP 33 1HB ASP 33 5.948 6.163 2.756 250 2HB ASP 33 2HB ASP 33 4.357 5.840 2.068 251 HD2 ASP 33 HD2 ASP 33 3.076 8.732 3.401 252 H GLY 34 H GLY 34 6.775 6.290 4.713 253 1HA GLY 34 1HA GLY 34 7.486 7.401 6.674 254 2HA GLY 34 2HA GLY 34 5.862 7.187 7.331 255 H SER 35 H SER 35 6.845 4.211 6.252 256 HA SER 35 HA SER 35 7.370 3.298 9.004 257 1HB SER 35 1HB SER 35 7.331 1.060 7.781 258 2HB SER 35 2HB SER 35 5.861 2.021 7.626 259 HG SER 35 HG SER 35 7.958 2.293 5.767 260 H VAL 36 H VAL 36 9.506 4.635 8.916 261 HA VAL 36 HA VAL 36 11.715 2.780 8.429 262 HB VAL 36 HB VAL 36 11.126 3.731 6.173 263 1HG1 VAL 36 1HG1 VAL 36 10.579 6.023 7.398 264 2HG1 VAL 36 2HG1 VAL 36 11.178 6.009 5.738 265 3HG1 VAL 36 3HG1 VAL 36 12.282 6.346 7.072 266 1HG2 VAL 36 1HG2 VAL 36 13.705 4.991 6.459 267 2HG2 VAL 36 2HG2 VAL 36 13.311 3.445 5.706 268 3HG2 VAL 36 3HG2 VAL 36 13.656 3.521 7.434 Start of MODEL 14 1 1H ASP 1 1HT ASP 1 -11.004 4.734 -6.089 2 2H ASP 1 2HT ASP 1 -10.571 6.150 -6.920 3 3H ASP 1 3HT ASP 1 -12.196 5.860 -6.523 4 HA ASP 1 HA ASP 1 -11.006 7.518 -5.056 5 1HB ASP 1 1HB ASP 1 -12.896 5.438 -4.650 6 2HB ASP 1 2HB ASP 1 -11.901 5.506 -3.195 7 HD2 ASP 1 HD2 ASP 1 -13.365 9.068 -3.950 8 H CYS 2 H CYS 2 -9.602 7.635 -3.147 9 HA CYS 2 HA CYS 2 -7.130 6.238 -3.397 10 1HB CYS 2 1HB CYS 2 -6.704 8.078 -2.153 11 2HB CYS 2 2HB CYS 2 -8.409 8.277 -1.782 12 H VAL 3 H VAL 3 -6.209 5.001 -1.413 13 HA VAL 3 HA VAL 3 -8.222 3.087 -0.310 14 HB VAL 3 HB VAL 3 -5.563 2.381 -1.600 15 1HG1 VAL 3 1HG1 VAL 3 -6.188 0.737 0.034 16 2HG1 VAL 3 2HG1 VAL 3 -6.615 0.072 -1.542 17 3HG1 VAL 3 3HG1 VAL 3 -7.867 0.756 -0.505 18 1HG2 VAL 3 1HG2 VAL 3 -6.815 2.928 -3.479 19 2HG2 VAL 3 2HG2 VAL 3 -8.348 2.622 -2.669 20 3HG2 VAL 3 3HG2 VAL 3 -7.367 1.272 -3.238 21 H ARG 4 H ARG 4 -7.113 1.752 1.508 22 HA ARG 4 HA ARG 4 -5.262 3.576 3.000 23 1HB ARG 4 1HB ARG 4 -7.130 1.458 4.088 24 2HB ARG 4 2HB ARG 4 -6.362 2.774 4.977 25 1HG ARG 4 1HG ARG 4 -7.633 4.413 3.617 26 2HG ARG 4 2HG ARG 4 -8.428 3.083 2.777 27 1HD ARG 4 1HD ARG 4 -8.806 2.459 5.469 28 2HD ARG 4 2HD ARG 4 -9.031 4.218 5.403 29 HE ARG 4 HE ARG 4 -10.348 3.066 3.153 30 1HH1 ARG 4 1HH2 ARG 4 -11.632 5.011 5.039 31 2HH1 ARG 4 2HH2 ARG 4 -12.869 4.043 5.769 32 1HH2 ARG 4 1HH1 ARG 4 -11.478 1.031 4.763 33 2HH2 ARG 4 2HH1 ARG 4 -12.781 1.791 5.612 34 H PHE 5 H PHE 5 -4.330 2.010 4.938 35 HA PHE 5 HA PHE 5 -2.107 0.668 4.037 36 1HB PHE 5 1HB PHE 5 -3.367 1.180 6.415 37 2HB PHE 5 2HB PHE 5 -3.460 -0.580 6.343 38 HD1 PHE 5 1HD PHE 5 -0.915 -1.021 4.704 39 HD2 PHE 5 2HD PHE 5 -1.736 1.395 8.159 40 HE1 PHE 5 1HE PHE 5 1.465 -1.175 5.376 41 HE2 PHE 5 2HE PHE 5 0.645 1.240 8.832 42 HZ PHE 5 HZ PHE 5 2.245 -0.045 7.438 43 H TRP 6 H TRP 6 -1.690 -1.278 3.050 44 HA TRP 6 HA TRP 6 -2.049 -3.424 2.136 45 1HB TRP 6 1HB TRP 6 -4.175 -3.579 4.288 46 2HB TRP 6 2HB TRP 6 -3.240 -4.911 3.606 47 HD1 TRP 6 HD TRP 6 -3.233 -2.523 6.412 48 HE1 TRP 6 1HE TRP 6 -0.953 -2.534 7.621 49 HE3 TRP 6 3HE TRP 6 -0.450 -5.143 3.028 50 HZ2 TRP 6 2HZ TRP 6 1.697 -3.522 7.207 51 HZ3 TRP 6 3HZ TRP 6 1.945 -5.606 3.457 52 HH2 TRP 6 HH TRP 6 3.022 -4.801 5.541 53 H GLY 7 H GLY 7 -3.212 -1.535 0.626 54 1HA GLY 7 1HA GLY 7 -5.952 -2.586 0.062 55 2HA GLY 7 2HA GLY 7 -5.435 -0.941 -0.319 56 H LYS 8 H LYS 8 -6.019 -3.833 -1.722 57 HA LYS 8 HA LYS 8 -4.060 -4.677 -3.405 58 1HB LYS 8 1HB LYS 8 -5.934 -4.828 -5.145 59 2HB LYS 8 2HB LYS 8 -6.290 -5.534 -3.571 60 1HG LYS 8 1HG LYS 8 -6.941 -2.685 -3.699 61 2HG LYS 8 2HG LYS 8 -7.844 -3.644 -4.872 62 1HD LYS 8 1HD LYS 8 -8.020 -5.243 -2.672 63 2HD LYS 8 2HD LYS 8 -7.997 -3.650 -1.918 64 1HE LYS 8 1HE LYS 8 -9.727 -3.441 -4.161 65 2HE LYS 8 2HE LYS 8 -10.177 -4.924 -3.297 66 1HZ LYS 8 1HZ LYS 8 -11.283 -3.281 -2.115 67 2HZ LYS 8 2HZ LYS 8 -10.012 -2.164 -2.261 68 3HZ LYS 8 3HZ LYS 8 -9.864 -3.491 -1.209 69 H CYS 9 H CYS 9 -2.625 -3.679 -4.708 70 HA CYS 9 HA CYS 9 -3.402 -1.402 -6.409 71 1HB CYS 9 1HB CYS 9 -2.949 -0.187 -4.429 72 2HB CYS 9 2HB CYS 9 -1.643 -1.268 -3.965 73 H SER 10 H SER 10 -2.209 -1.586 -8.304 74 HA SER 10 HA SER 10 -0.060 -3.607 -8.437 75 1HB SER 10 1HB SER 10 -2.040 -2.481 -10.140 76 2HB SER 10 2HB SER 10 -0.475 -2.096 -10.855 77 HG SER 10 HG SER 10 0.020 -4.384 -10.487 78 H GLN 11 H GLN 11 -0.378 -0.173 -9.432 79 HA GLN 11 HA GLN 11 2.180 0.563 -8.269 80 1HB GLN 11 1HB GLN 11 2.643 -0.905 -10.357 81 2HB GLN 11 2HB GLN 11 2.082 0.485 -11.289 82 1HG GLN 11 1HG GLN 11 3.776 1.825 -9.798 83 2HG GLN 11 2HG GLN 11 4.508 0.243 -9.528 84 1HE2 GLN 11 1HE2 GLN 11 6.158 1.914 -10.878 85 2HE2 GLN 11 2HE2 GLN 11 6.186 1.573 -12.541 86 H THR 12 H THR 12 -0.366 1.270 -10.644 87 HA THR 12 HA THR 12 0.160 4.130 -10.741 88 HB THR 12 HB THR 12 -2.150 2.332 -11.521 89 HG1 THR 12 1HG THR 12 -1.325 3.017 -13.622 90 1HG2 THR 12 1HG2 THR 12 -2.362 4.748 -12.916 91 2HG2 THR 12 2HG2 THR 12 -2.057 5.222 -11.246 92 3HG2 THR 12 3HG2 THR 12 -3.429 4.183 -11.630 93 H SER 13 H SER 13 0.225 4.533 -8.362 94 HA SER 13 HA SER 13 -0.775 5.239 -6.340 95 1HB SER 13 1HB SER 13 -1.708 6.871 -7.884 96 2HB SER 13 2HB SER 13 -2.947 5.730 -8.400 97 HG SER 13 HG SER 13 -2.830 7.341 -6.190 98 H ASP 14 H ASP 14 -3.892 4.293 -7.655 99 HA ASP 14 HA ASP 14 -5.411 2.610 -6.979 100 1HB ASP 14 1HB ASP 14 -2.702 1.492 -6.980 101 2HB ASP 14 2HB ASP 14 -3.778 0.657 -5.858 102 HD2 ASP 14 HD2 ASP 14 -4.175 -0.466 -9.399 103 H CYS 15 H CYS 15 -3.939 4.621 -5.013 104 HA CYS 15 HA CYS 15 -5.487 3.879 -2.669 105 1HB CYS 15 1HB CYS 15 -3.429 3.571 -1.236 106 2HB CYS 15 2HB CYS 15 -3.692 2.285 -2.414 107 H CYS 16 H CYS 16 -4.238 5.347 -0.726 108 HA CYS 16 HA CYS 16 -4.635 8.084 -1.660 109 1HB CYS 16 1HB CYS 16 -4.381 6.564 0.810 110 2HB CYS 16 2HB CYS 16 -3.530 8.107 0.899 111 HA PRO 17 HA PRO 17 -0.481 9.049 -2.819 112 1HB PRO 17 1HB PRO 17 -0.658 11.689 -1.675 113 2HB PRO 17 2HB PRO 17 -0.806 11.229 -3.380 114 1HG PRO 17 1HG PRO 17 -2.887 12.098 -1.594 115 2HG PRO 17 2HG PRO 17 -3.029 11.655 -3.298 116 1HD PRO 17 1HD PRO 17 -3.979 10.179 -1.020 117 2HD PRO 17 2HD PRO 17 -4.059 9.700 -2.734 118 H HIS 18 H HIS 18 -1.663 9.157 0.404 119 HA HIS 18 HA HIS 18 0.916 9.862 1.621 120 1HB HIS 18 1HB HIS 18 -1.852 9.763 2.287 121 2HB HIS 18 2HB HIS 18 -0.964 8.801 3.470 122 HD1 HIS 18 1HD HIS 18 -0.026 12.298 1.796 123 HD2 HIS 18 2HD HIS 18 -0.409 10.268 5.421 124 HE1 HIS 18 1HE HIS 18 0.451 12.584 5.986 125 HE2 HIS 18 2HE HIS 18 0.452 12.584 5.987 126 H LEU 19 H LEU 19 0.193 7.254 -0.021 127 HA LEU 19 HA LEU 19 1.553 5.393 1.889 128 1HB LEU 19 1HB LEU 19 -0.863 4.874 0.120 129 2HB LEU 19 2HB LEU 19 -0.041 3.646 1.084 130 HG LEU 19 HG LEU 19 -0.551 5.783 2.852 131 1HD1 LEU 19 1HD1 LEU 19 -3.250 5.120 1.998 132 2HD1 LEU 19 2HD1 LEU 19 -2.537 6.704 2.308 133 3HD1 LEU 19 3HD1 LEU 19 -2.367 5.955 0.720 134 1HD2 LEU 19 1HD2 LEU 19 -2.424 3.469 2.751 135 2HD2 LEU 19 2HD2 LEU 19 -1.480 4.091 4.104 136 3HD2 LEU 19 3HD2 LEU 19 -0.707 3.086 2.879 137 H ALA 20 H ALA 20 1.972 3.244 0.370 138 HA ALA 20 HA ALA 20 2.941 4.120 -2.311 139 1HB ALA 20 1HB ALA 20 4.539 2.973 -0.008 140 2HB ALA 20 2HB ALA 20 5.116 2.895 -1.675 141 3HB ALA 20 3HB ALA 20 4.845 4.460 -0.907 142 H CYS 21 H CYS 21 3.209 2.310 -3.773 143 HA CYS 21 HA CYS 21 1.555 -0.028 -3.038 144 1HB CYS 21 1HB CYS 21 1.657 1.492 -5.220 145 2HB CYS 21 2HB CYS 21 2.937 0.368 -5.671 146 H LYS 22 H LYS 22 2.732 -1.522 -1.865 147 HA LYS 22 HA LYS 22 4.702 -3.165 -3.095 148 1HB LYS 22 1HB LYS 22 6.662 -2.289 -1.659 149 2HB LYS 22 2HB LYS 22 6.190 -1.305 -3.044 150 1HG LYS 22 1HG LYS 22 4.866 0.157 -1.603 151 2HG LYS 22 2HG LYS 22 5.226 -0.856 -0.205 152 1HD LYS 22 1HD LYS 22 7.724 -0.406 -0.838 153 2HD LYS 22 2HD LYS 22 7.067 0.962 -1.740 154 1HE LYS 22 1HE LYS 22 6.154 1.957 0.231 155 2HE LYS 22 2HE LYS 22 6.395 0.474 1.176 156 1HZ LYS 22 1HZ LYS 22 8.160 2.302 1.372 157 2HZ LYS 22 2HZ LYS 22 8.657 1.811 -0.176 158 3HZ LYS 22 3HZ LYS 22 8.695 0.712 1.120 159 H SER 23 H SER 23 3.657 -4.870 -2.020 160 HA SER 23 HA SER 23 3.511 -4.733 0.965 161 1HB SER 23 1HB SER 23 2.085 -6.944 0.046 162 2HB SER 23 2HB SER 23 1.404 -5.375 0.463 163 HG SER 23 HG SER 23 1.201 -6.421 -1.813 164 H LYS 24 H LYS 24 3.587 -7.126 1.874 165 HA LYS 24 HA LYS 24 5.792 -8.688 0.594 166 1HB LYS 24 1HB LYS 24 6.626 -8.909 3.053 167 2HB LYS 24 2HB LYS 24 6.933 -7.385 2.221 168 1HG LYS 24 1HG LYS 24 5.119 -6.301 3.329 169 2HG LYS 24 2HG LYS 24 4.471 -7.833 3.919 170 1HD LYS 24 1HD LYS 24 5.765 -7.728 5.755 171 2HD LYS 24 2HD LYS 24 7.216 -7.539 4.767 172 1HE LYS 24 1HE LYS 24 7.340 -5.417 5.567 173 2HE LYS 24 2HE LYS 24 5.903 -5.058 4.591 174 1HZ LYS 24 1HZ LYS 24 4.774 -6.332 6.609 175 2HZ LYS 24 2HZ LYS 24 5.019 -4.652 6.624 176 3HZ LYS 24 3HZ LYS 24 6.103 -5.680 7.435 177 H TRP 25 H TRP 25 2.896 -9.096 0.734 178 HA TRP 25 HA TRP 25 2.730 -11.835 1.383 179 1HB TRP 25 1HB TRP 25 3.115 -11.396 3.655 180 2HB TRP 25 2HB TRP 25 2.200 -9.894 3.625 181 HD1 TRP 25 HD TRP 25 0.122 -10.207 5.063 182 HE1 TRP 25 1HE TRP 25 -1.664 -12.046 5.350 183 HE3 TRP 25 3HE TRP 25 2.023 -13.776 1.945 184 HZ2 TRP 25 2HZ TRP 25 -2.211 -14.684 4.385 185 HZ3 TRP 25 3HZ TRP 25 0.852 -15.939 1.646 186 HH2 TRP 25 HH TRP 25 -1.259 -16.399 2.861 187 HA PRO 26 HA PRO 26 -1.792 -9.936 1.138 188 1HB PRO 26 1HB PRO 26 -1.404 -7.195 0.345 189 2HB PRO 26 2HB PRO 26 -2.208 -7.803 1.796 190 1HG PRO 26 1HG PRO 26 0.402 -6.561 1.566 191 2HG PRO 26 2HG PRO 26 -0.479 -7.015 3.027 192 1HD PRO 26 1HD PRO 26 1.845 -8.268 2.017 193 2HD PRO 26 2HD PRO 26 0.784 -8.889 3.303 194 H ARG 27 H ARG 27 1.041 -9.279 -0.703 195 HA ARG 27 HA ARG 27 1.517 -9.504 -2.982 196 1HB ARG 27 1HB ARG 27 -1.106 -10.915 -2.608 197 2HB ARG 27 2HB ARG 27 -0.437 -10.739 -4.228 198 1HG ARG 27 1HG ARG 27 1.476 -11.999 -3.710 199 2HG ARG 27 2HG ARG 27 1.272 -11.766 -1.973 200 1HD ARG 27 1HD ARG 27 0.634 -14.087 -2.844 201 2HD ARG 27 2HD ARG 27 -0.637 -13.258 -1.926 202 HE ARG 27 HE ARG 27 -0.869 -12.494 -4.662 203 1HH1 ARG 27 1HH2 ARG 27 -0.398 -15.652 -3.859 204 2HH1 ARG 27 2HH2 ARG 27 -1.986 -16.208 -4.267 205 1HH2 ARG 27 1HH1 ARG 27 -3.300 -13.024 -4.649 206 2HH2 ARG 27 2HH1 ARG 27 -3.627 -14.723 -4.713 207 H ASN 28 H ASN 28 1.599 -7.379 -3.641 208 HA ASN 28 HA ASN 28 0.988 -5.504 -4.914 209 1HB ASN 28 1HB ASN 28 -1.381 -7.254 -5.618 210 2HB ASN 28 2HB ASN 28 -0.738 -5.916 -6.568 211 1HD2 ASN 28 1HD2 ASN 28 -0.915 -8.863 -7.272 212 2HD2 ASN 28 2HD2 ASN 28 0.677 -9.316 -7.653 213 H ILE 29 H ILE 29 0.554 -4.142 -3.087 214 HA ILE 29 HA ILE 29 -2.226 -3.219 -2.953 215 HB ILE 29 HB ILE 29 -2.519 -3.543 -0.595 216 1HG1 ILE 29 1HG1 ILE 29 -0.636 -5.033 0.530 217 2HG1 ILE 29 2HG1 ILE 29 0.376 -4.355 -0.744 218 1HG2 ILE 29 1HG2 ILE 29 -2.620 -5.974 -0.461 219 2HG2 ILE 29 2HG2 ILE 29 -1.428 -6.135 -1.750 220 3HG2 ILE 29 3HG2 ILE 29 -3.030 -5.485 -2.102 221 1HD1 ILE 29 1HD1 ILE 29 -1.320 -2.397 0.685 222 2HD1 ILE 29 2HD1 ILE 29 -0.050 -3.141 1.654 223 3HD1 ILE 29 3HD1 ILE 29 0.364 -2.271 0.178 224 H CYS 30 H CYS 30 -2.100 -1.504 -0.866 225 HA CYS 30 HA CYS 30 0.383 0.099 -1.369 226 1HB CYS 30 1HB CYS 30 -2.031 0.698 -2.319 227 2HB CYS 30 2HB CYS 30 -2.256 1.340 -0.691 228 H VAL 31 H VAL 31 1.533 0.077 0.525 229 HA VAL 31 HA VAL 31 0.068 -0.092 3.114 230 HB VAL 31 HB VAL 31 2.440 -0.471 3.949 231 1HG1 VAL 31 1HG1 VAL 31 2.382 -2.738 3.339 232 2HG1 VAL 31 2HG1 VAL 31 1.737 -2.387 1.736 233 3HG1 VAL 31 3HG1 VAL 31 0.702 -2.232 3.156 234 1HG2 VAL 31 1HG2 VAL 31 3.227 0.686 1.662 235 2HG2 VAL 31 2HG2 VAL 31 3.229 -0.993 1.121 236 3HG2 VAL 31 3HG2 VAL 31 4.224 -0.506 2.495 237 H TRP 32 H TRP 32 0.306 1.463 4.720 238 HA TRP 32 HA TRP 32 0.667 4.191 3.970 239 1HB TRP 32 1HB TRP 32 -0.598 4.014 5.863 240 2HB TRP 32 2HB TRP 32 0.175 2.500 6.330 241 HD1 TRP 32 HD TRP 32 2.079 2.590 8.071 242 HE1 TRP 32 1HE TRP 32 3.145 4.470 9.472 243 HE3 TRP 32 3HE TRP 32 0.039 6.669 5.768 244 HZ2 TRP 32 2HZ TRP 32 3.133 7.330 9.604 245 HZ3 TRP 32 3HZ TRP 32 0.584 8.956 6.551 246 HH2 TRP 32 HH TRP 32 2.126 9.293 8.465 247 H ASP 33 H ASP 33 2.499 5.500 4.023 248 HA ASP 33 HA ASP 33 5.121 4.296 4.073 249 1HB ASP 33 1HB ASP 33 5.838 6.541 3.620 250 2HB ASP 33 2HB ASP 33 4.269 6.368 2.836 251 HD2 ASP 33 HD2 ASP 33 4.395 9.326 5.076 252 H GLY 34 H GLY 34 6.445 6.445 5.574 253 1HA GLY 34 1HA GLY 34 7.383 6.576 7.738 254 2HA GLY 34 2HA GLY 34 5.706 6.870 8.199 255 H SER 35 H SER 35 6.932 3.857 6.821 256 HA SER 35 HA SER 35 5.848 2.393 9.142 257 1HB SER 35 1HB SER 35 6.638 0.451 7.622 258 2HB SER 35 2HB SER 35 5.351 1.485 7.007 259 HG SER 35 HG SER 35 7.973 1.193 6.179 260 H VAL 36 H VAL 36 7.844 3.782 10.232 261 HA VAL 36 HA VAL 36 10.501 2.721 9.984 262 HB VAL 36 HB VAL 36 10.780 3.914 12.170 263 1HG1 VAL 36 1HG1 VAL 36 9.478 6.090 11.153 264 2HG1 VAL 36 2HG1 VAL 36 9.578 5.063 9.723 265 3HG1 VAL 36 3HG1 VAL 36 11.049 5.528 10.580 266 1HG2 VAL 36 1HG2 VAL 36 8.911 4.871 13.295 267 2HG2 VAL 36 2HG2 VAL 36 8.425 3.216 12.932 268 3HG2 VAL 36 3HG2 VAL 36 7.831 4.548 11.940 Start of MODEL 15 1 1H ASP 1 1HT ASP 1 -10.723 6.690 -7.649 2 2H ASP 1 2HT ASP 1 -9.085 6.443 -7.280 3 3H ASP 1 3HT ASP 1 -9.823 7.929 -6.922 4 HA ASP 1 HA ASP 1 -10.926 7.122 -5.089 5 1HB ASP 1 1HB ASP 1 -11.739 5.282 -6.825 6 2HB ASP 1 2HB ASP 1 -10.565 4.282 -5.969 7 HD2 ASP 1 HD2 ASP 1 -12.451 4.832 -2.947 8 H CYS 2 H CYS 2 -9.632 7.157 -3.298 9 HA CYS 2 HA CYS 2 -6.908 6.022 -3.454 10 1HB CYS 2 1HB CYS 2 -6.606 7.956 -2.313 11 2HB CYS 2 2HB CYS 2 -8.338 8.152 -2.091 12 H VAL 3 H VAL 3 -6.170 4.881 -1.341 13 HA VAL 3 HA VAL 3 -8.300 3.118 -0.224 14 HB VAL 3 HB VAL 3 -5.662 2.191 -1.406 15 1HG1 VAL 3 1HG1 VAL 3 -6.480 0.669 0.284 16 2HG1 VAL 3 2HG1 VAL 3 -6.837 -0.044 -1.288 17 3HG1 VAL 3 3HG1 VAL 3 -8.117 0.748 -0.365 18 1HG2 VAL 3 1HG2 VAL 3 -7.520 1.144 -3.052 19 2HG2 VAL 3 2HG2 VAL 3 -6.785 2.717 -3.354 20 3HG2 VAL 3 3HG2 VAL 3 -8.369 2.617 -2.589 21 H ARG 4 H ARG 4 -7.385 1.874 1.713 22 HA ARG 4 HA ARG 4 -5.522 3.664 3.208 23 1HB ARG 4 1HB ARG 4 -7.249 1.412 4.259 24 2HB ARG 4 2HB ARG 4 -6.607 2.790 5.152 25 1HG ARG 4 1HG ARG 4 -8.013 4.319 3.835 26 2HG ARG 4 2HG ARG 4 -8.644 2.953 2.912 27 1HD ARG 4 1HD ARG 4 -9.701 2.016 4.878 28 2HD ARG 4 2HD ARG 4 -8.908 3.206 5.930 29 HE ARG 4 HE ARG 4 -10.942 3.915 3.846 30 1HH1 ARG 4 1HH1 ARG 4 -10.763 3.815 7.095 31 2HH1 ARG 4 2HH1 ARG 4 -10.974 5.509 7.385 32 1HH2 ARG 4 1HH2 ARG 4 -10.540 6.407 4.066 33 2HH2 ARG 4 2HH2 ARG 4 -10.848 6.976 5.672 34 H PHE 5 H PHE 5 -4.407 2.193 5.057 35 HA PHE 5 HA PHE 5 -2.175 0.924 4.096 36 1HB PHE 5 1HB PHE 5 -3.314 1.404 6.509 37 2HB PHE 5 2HB PHE 5 -3.476 -0.350 6.443 38 HD1 PHE 5 1HD PHE 5 -1.606 1.603 8.172 39 HD2 PHE 5 2HD PHE 5 -1.014 -0.935 4.760 40 HE1 PHE 5 1HE PHE 5 0.790 1.359 8.767 41 HE2 PHE 5 2HE PHE 5 1.378 -1.181 5.354 42 HZ PHE 5 HZ PHE 5 2.283 -0.031 7.357 43 H TRP 6 H TRP 6 -1.719 -0.996 3.070 44 HA TRP 6 HA TRP 6 -2.027 -3.144 2.144 45 1HB TRP 6 1HB TRP 6 -4.058 -3.345 4.392 46 2HB TRP 6 2HB TRP 6 -3.211 -4.682 3.610 47 HD1 TRP 6 HD TRP 6 -2.964 -2.476 6.523 48 HE1 TRP 6 1HE TRP 6 -0.602 -2.559 7.551 49 HE3 TRP 6 3HE TRP 6 -0.455 -4.853 2.768 50 HZ2 TRP 6 2HZ TRP 6 2.011 -3.504 6.868 51 HZ3 TRP 6 3HZ TRP 6 1.968 -5.332 2.978 52 HH2 TRP 6 HH TRP 6 3.202 -4.662 5.022 53 H GLY 7 H GLY 7 -3.145 -1.544 0.506 54 1HA GLY 7 1HA GLY 7 -5.914 -2.575 0.066 55 2HA GLY 7 2HA GLY 7 -5.461 -0.914 -0.323 56 H LYS 8 H LYS 8 -5.997 -3.798 -1.734 57 HA LYS 8 HA LYS 8 -4.039 -4.594 -3.448 58 1HB LYS 8 1HB LYS 8 -5.940 -4.735 -5.173 59 2HB LYS 8 2HB LYS 8 -6.253 -5.490 -3.610 60 1HG LYS 8 1HG LYS 8 -7.694 -3.788 -2.925 61 2HG LYS 8 2HG LYS 8 -6.996 -2.612 -4.038 62 1HD LYS 8 1HD LYS 8 -9.144 -3.233 -4.925 63 2HD LYS 8 2HD LYS 8 -7.921 -4.002 -5.938 64 1HE LYS 8 1HE LYS 8 -8.507 -6.114 -5.262 65 2HE LYS 8 2HE LYS 8 -8.835 -5.594 -3.597 66 1HZ LYS 8 1HZ LYS 8 -10.566 -5.446 -5.964 67 2HZ LYS 8 2HZ LYS 8 -10.720 -4.249 -4.766 68 3HZ LYS 8 3HZ LYS 8 -10.957 -5.884 -4.371 69 H CYS 9 H CYS 9 -2.634 -3.529 -4.754 70 HA CYS 9 HA CYS 9 -3.521 -1.169 -6.309 71 1HB CYS 9 1HB CYS 9 -2.887 -0.085 -4.312 72 2HB CYS 9 2HB CYS 9 -1.580 -1.224 -4.003 73 H SER 10 H SER 10 -2.058 -0.717 -8.063 74 HA SER 10 HA SER 10 -0.121 -2.929 -8.634 75 1HB SER 10 1HB SER 10 -2.270 -1.829 -10.044 76 2HB SER 10 2HB SER 10 -0.854 -1.130 -10.820 77 HG SER 10 HG SER 10 -1.820 -3.515 -11.188 78 H GLN 11 H GLN 11 -0.578 0.599 -8.918 79 HA GLN 11 HA GLN 11 2.369 0.952 -8.585 80 1HB GLN 11 1HB GLN 11 1.502 0.936 -11.026 81 2HB GLN 11 2HB GLN 11 0.741 2.476 -10.624 82 1HG GLN 11 1HG GLN 11 2.698 3.559 -10.845 83 2HG GLN 11 2HG GLN 11 3.473 2.468 -9.694 84 1HE2 GLN 11 1HE2 GLN 11 2.022 1.565 -12.841 85 2HE2 GLN 11 2HE2 GLN 11 3.474 1.018 -13.532 86 H THR 12 H THR 12 2.877 2.843 -7.410 87 HA THR 12 HA THR 12 1.176 3.948 -5.543 88 HB THR 12 HB THR 12 3.198 5.586 -7.088 89 HG1 THR 12 1HG THR 12 4.397 3.874 -6.710 90 1HG2 THR 12 1HG2 THR 12 3.568 6.690 -5.017 91 2HG2 THR 12 2HG2 THR 12 2.717 5.437 -4.111 92 3HG2 THR 12 3HG2 THR 12 1.816 6.540 -5.150 93 H SER 13 H SER 13 -0.947 4.368 -6.268 94 HA SER 13 HA SER 13 -1.513 6.962 -7.317 95 1HB SER 13 1HB SER 13 -0.572 6.186 -9.370 96 2HB SER 13 2HB SER 13 -1.398 4.636 -9.242 97 HG SER 13 HG SER 13 -2.585 5.857 -10.645 98 H ASP 14 H ASP 14 -2.630 3.573 -7.238 99 HA ASP 14 HA ASP 14 -5.447 4.147 -7.292 100 1HB ASP 14 1HB ASP 14 -3.687 1.937 -7.196 101 2HB ASP 14 2HB ASP 14 -4.736 1.779 -5.786 102 HD2 ASP 14 HD2 ASP 14 -6.327 1.378 -9.364 103 H CYS 15 H CYS 15 -3.533 2.981 -4.499 104 HA CYS 15 HA CYS 15 -5.434 3.659 -2.509 105 1HB CYS 15 1HB CYS 15 -3.524 3.351 -1.002 106 2HB CYS 15 2HB CYS 15 -3.447 2.159 -2.303 107 H CYS 16 H CYS 16 -4.234 5.283 -0.653 108 HA CYS 16 HA CYS 16 -4.687 7.954 -1.751 109 1HB CYS 16 1HB CYS 16 -4.458 6.595 0.814 110 2HB CYS 16 2HB CYS 16 -3.616 8.144 0.818 111 HA PRO 17 HA PRO 17 -0.555 9.097 -2.803 112 1HB PRO 17 1HB PRO 17 -0.805 11.696 -1.589 113 2HB PRO 17 2HB PRO 17 -0.949 11.281 -3.304 114 1HG PRO 17 1HG PRO 17 -3.037 12.048 -1.486 115 2HG PRO 17 2HG PRO 17 -3.182 11.648 -3.199 116 1HD PRO 17 1HD PRO 17 -4.073 10.089 -0.952 117 2HD PRO 17 2HD PRO 17 -4.167 9.660 -2.677 118 H HIS 18 H HIS 18 -1.717 9.003 0.416 119 HA HIS 18 HA HIS 18 0.851 9.787 1.638 120 1HB HIS 18 1HB HIS 18 -1.910 9.686 2.301 121 2HB HIS 18 2HB HIS 18 -1.036 8.704 3.476 122 HD1 HIS 18 1HD HIS 18 -0.394 12.324 1.911 123 HD2 HIS 18 2HD HIS 18 -0.165 10.040 5.394 124 HE1 HIS 18 1HE HIS 18 0.607 12.371 6.017 125 HE2 HIS 18 2HE HIS 18 0.609 12.369 6.017 126 H LEU 19 H LEU 19 0.208 7.171 -0.005 127 HA LEU 19 HA LEU 19 1.556 5.345 1.949 128 1HB LEU 19 1HB LEU 19 -0.798 4.718 0.135 129 2HB LEU 19 2HB LEU 19 0.013 3.564 1.193 130 HG LEU 19 HG LEU 19 -0.586 5.701 2.878 131 1HD1 LEU 19 1HD1 LEU 19 -3.086 5.924 2.474 132 2HD1 LEU 19 2HD1 LEU 19 -2.065 6.742 1.295 133 3HD1 LEU 19 3HD1 LEU 19 -2.816 5.201 0.889 134 1HD2 LEU 19 1HD2 LEU 19 -1.436 3.974 4.065 135 2HD2 LEU 19 2HD2 LEU 19 -1.045 2.947 2.685 136 3HD2 LEU 19 3HD2 LEU 19 -2.657 3.645 2.835 137 H ALA 20 H ALA 20 2.064 3.199 0.502 138 HA ALA 20 HA ALA 20 3.099 4.074 -2.165 139 1HB ALA 20 1HB ALA 20 5.040 2.386 -1.094 140 2HB ALA 20 2HB ALA 20 5.144 4.145 -1.180 141 3HB ALA 20 3HB ALA 20 4.540 3.369 0.284 142 H CYS 21 H CYS 21 3.123 2.376 -3.702 143 HA CYS 21 HA CYS 21 1.441 0.057 -3.065 144 1HB CYS 21 1HB CYS 21 1.670 1.599 -5.207 145 2HB CYS 21 2HB CYS 21 2.949 0.462 -5.630 146 H LYS 22 H LYS 22 3.080 -0.821 -1.448 147 HA LYS 22 HA LYS 22 4.919 -2.703 -2.836 148 1HB LYS 22 1HB LYS 22 5.914 -1.065 -0.508 149 2HB LYS 22 2HB LYS 22 6.849 -1.892 -1.751 150 1HG LYS 22 1HG LYS 22 5.840 -0.244 -3.421 151 2HG LYS 22 2HG LYS 22 5.256 0.666 -2.027 152 1HD LYS 22 1HD LYS 22 8.127 0.044 -2.755 153 2HD LYS 22 2HD LYS 22 7.367 1.630 -2.634 154 1HE LYS 22 1HE LYS 22 6.866 0.713 -0.133 155 2HE LYS 22 2HE LYS 22 8.388 -0.135 -0.472 156 1HZ LYS 22 1HZ LYS 22 7.886 2.776 -0.811 157 2HZ LYS 22 2HZ LYS 22 9.322 1.977 -1.245 158 3HZ LYS 22 3HZ LYS 22 8.854 2.063 0.385 159 H SER 23 H SER 23 4.080 -4.617 -1.995 160 HA SER 23 HA SER 23 3.575 -4.700 0.957 161 1HB SER 23 1HB SER 23 2.248 -6.829 -0.269 162 2HB SER 23 2HB SER 23 1.524 -5.324 0.280 163 HG SER 23 HG SER 23 2.184 -6.178 -2.268 164 H LYS 24 H LYS 24 3.819 -6.980 1.843 165 HA LYS 24 HA LYS 24 5.959 -8.547 0.454 166 1HB LYS 24 1HB LYS 24 7.015 -8.743 2.741 167 2HB LYS 24 2HB LYS 24 7.019 -7.099 2.103 168 1HG LYS 24 1HG LYS 24 4.990 -6.581 3.401 169 2HG LYS 24 2HG LYS 24 4.970 -8.225 4.035 170 1HD LYS 24 1HD LYS 24 7.261 -6.273 4.414 171 2HD LYS 24 2HD LYS 24 6.010 -6.593 5.617 172 1HE LYS 24 1HE LYS 24 6.708 -8.869 5.885 173 2HE LYS 24 2HE LYS 24 7.745 -8.789 4.448 174 1HZ LYS 24 1HZ LYS 24 8.088 -6.937 6.731 175 2HZ LYS 24 2HZ LYS 24 9.183 -7.280 5.477 176 3HZ LYS 24 3HZ LYS 24 8.875 -8.440 6.680 177 H TRP 25 H TRP 25 3.109 -9.005 0.618 178 HA TRP 25 HA TRP 25 2.952 -11.730 1.312 179 1HB TRP 25 1HB TRP 25 3.340 -11.290 3.575 180 2HB TRP 25 2HB TRP 25 2.466 -9.764 3.536 181 HD1 TRP 25 HD TRP 25 0.459 -10.063 5.093 182 HE1 TRP 25 1HE TRP 25 -1.405 -11.822 5.365 183 HE3 TRP 25 3HE TRP 25 2.069 -13.577 1.755 184 HZ2 TRP 25 2HZ TRP 25 -2.120 -14.385 4.307 185 HZ3 TRP 25 3HZ TRP 25 0.780 -15.664 1.409 186 HH2 TRP 25 HH TRP 25 -1.310 -16.074 2.677 187 HA PRO 26 HA PRO 26 -1.574 -9.845 1.113 188 1HB PRO 26 1HB PRO 26 -1.212 -7.122 0.262 189 2HB PRO 26 2HB PRO 26 -1.981 -7.703 1.743 190 1HG PRO 26 1HG PRO 26 0.623 -6.463 1.425 191 2HG PRO 26 2HG PRO 26 -0.224 -6.880 2.915 192 1HD PRO 26 1HD PRO 26 2.075 -8.151 1.886 193 2HD PRO 26 2HD PRO 26 1.046 -8.750 3.207 194 H ARG 27 H ARG 27 1.222 -9.171 -0.785 195 HA ARG 27 HA ARG 27 1.666 -9.404 -3.070 196 1HB ARG 27 1HB ARG 27 -0.910 -10.900 -2.647 197 2HB ARG 27 2HB ARG 27 -0.226 -10.758 -4.264 198 1HG ARG 27 1HG ARG 27 1.973 -11.583 -3.242 199 2HG ARG 27 2HG ARG 27 1.025 -12.017 -1.819 200 1HD ARG 27 1HD ARG 27 0.163 -12.945 -4.561 201 2HD ARG 27 2HD ARG 27 1.371 -13.854 -3.632 202 HE ARG 27 HE ARG 27 -1.228 -13.125 -2.355 203 1HH1 ARG 27 1HH1 ARG 27 1.430 -15.039 -1.976 204 2HH1 ARG 27 2HH1 ARG 27 0.582 -16.538 -1.796 205 1HH2 ARG 27 1HH2 ARG 27 -2.480 -15.224 -2.757 206 2HH2 ARG 27 2HH2 ARG 27 -1.633 -16.642 -2.239 207 H ASN 28 H ASN 28 1.656 -7.309 -3.794 208 HA ASN 28 HA ASN 28 0.958 -5.491 -5.097 209 1HB ASN 28 1HB ASN 28 -0.754 -7.782 -5.779 210 2HB ASN 28 2HB ASN 28 -1.443 -6.215 -6.201 211 1HD2 ASN 28 1HD2 ASN 28 1.702 -7.977 -6.462 212 2HD2 ASN 28 2HD2 ASN 28 2.101 -7.331 -7.979 213 H ILE 29 H ILE 29 0.594 -4.210 -3.131 214 HA ILE 29 HA ILE 29 -2.166 -3.203 -3.004 215 HB ILE 29 HB ILE 29 -2.486 -3.583 -0.665 216 1HG1 ILE 29 1HG1 ILE 29 -0.613 -5.101 0.445 217 2HG1 ILE 29 2HG1 ILE 29 0.403 -4.406 -0.817 218 1HG2 ILE 29 1HG2 ILE 29 -2.597 -6.023 -0.589 219 2HG2 ILE 29 2HG2 ILE 29 -1.398 -6.155 -1.873 220 3HG2 ILE 29 3HG2 ILE 29 -2.993 -5.490 -2.221 221 1HD1 ILE 29 1HD1 ILE 29 -1.268 -2.435 0.592 222 2HD1 ILE 29 2HD1 ILE 29 -0.072 -3.229 1.618 223 3HD1 ILE 29 3HD1 ILE 29 0.444 -2.363 0.171 224 H CYS 30 H CYS 30 -2.018 -1.505 -0.937 225 HA CYS 30 HA CYS 30 0.505 0.041 -1.421 226 1HB CYS 30 1HB CYS 30 -1.816 0.747 -2.365 227 2HB CYS 30 2HB CYS 30 -2.175 1.198 -0.697 228 H VAL 31 H VAL 31 1.695 -0.148 0.470 229 HA VAL 31 HA VAL 31 0.274 -0.275 3.070 230 HB VAL 31 HB VAL 31 2.573 -0.755 3.909 231 1HG1 VAL 31 1HG1 VAL 31 2.760 -2.933 2.864 232 2HG1 VAL 31 2HG1 VAL 31 1.837 -2.384 1.465 233 3HG1 VAL 31 3HG1 VAL 31 1.053 -2.537 3.037 234 1HG2 VAL 31 1HG2 VAL 31 3.392 -0.678 0.996 235 2HG2 VAL 31 2HG2 VAL 31 4.430 -0.898 2.403 236 3HG2 VAL 31 3HG2 VAL 31 3.676 0.664 2.104 237 H TRP 32 H TRP 32 0.164 1.429 4.432 238 HA TRP 32 HA TRP 32 0.590 4.090 3.773 239 1HB TRP 32 1HB TRP 32 -0.585 3.844 5.721 240 2HB TRP 32 2HB TRP 32 0.303 2.388 6.159 241 HD1 TRP 32 HD TRP 32 2.488 2.653 7.604 242 HE1 TRP 32 1HE TRP 32 3.408 4.595 9.021 243 HE3 TRP 32 3HE TRP 32 -0.418 6.476 5.857 244 HZ2 TRP 32 2HZ TRP 32 2.976 7.403 9.372 245 HZ3 TRP 32 3HZ TRP 32 -0.143 8.769 6.754 246 HH2 TRP 32 HH TRP 32 1.548 9.238 8.502 247 H ASP 33 H ASP 33 2.347 5.564 4.109 248 HA ASP 33 HA ASP 33 5.015 4.417 3.816 249 1HB ASP 33 1HB ASP 33 3.617 6.867 3.351 250 2HB ASP 33 2HB ASP 33 5.022 7.232 4.355 251 HD2 ASP 33 HD2 ASP 33 6.324 5.250 1.265 252 H GLY 34 H GLY 34 5.041 3.273 5.966 253 1HA GLY 34 1HA GLY 34 5.743 5.164 8.177 254 2HA GLY 34 2HA GLY 34 4.906 3.636 8.469 255 H SER 35 H SER 35 6.359 1.957 6.754 256 HA SER 35 HA SER 35 8.841 1.644 8.321 257 1HB SER 35 1HB SER 35 8.780 -0.560 7.464 258 2HB SER 35 2HB SER 35 7.076 -0.130 7.597 259 HG SER 35 HG SER 35 8.640 -0.571 5.372 260 H VAL 36 H VAL 36 9.640 3.767 7.211 261 HA VAL 36 HA VAL 36 11.124 4.779 5.680 262 HB VAL 36 HB VAL 36 11.667 1.864 5.047 263 1HG1 VAL 36 1HG1 VAL 36 12.946 2.968 3.481 264 2HG1 VAL 36 2HG1 VAL 36 14.049 3.087 4.852 265 3HG1 VAL 36 3HG1 VAL 36 13.013 4.451 4.428 266 1HG2 VAL 36 1HG2 VAL 36 13.609 2.543 6.776 267 2HG2 VAL 36 2HG2 VAL 36 12.069 1.872 7.315 268 3HG2 VAL 36 3HG2 VAL 36 12.337 3.616 7.364 Start of MODEL 16 1 1H ASP 1 1HT ASP 1 -11.010 6.724 -6.357 2 2H ASP 1 2HT ASP 1 -11.376 7.968 -5.261 3 3H ASP 1 3HT ASP 1 -12.628 7.111 -6.022 4 HA ASP 1 HA ASP 1 -12.272 6.421 -3.677 5 1HB ASP 1 1HB ASP 1 -13.087 5.073 -5.790 6 2HB ASP 1 2HB ASP 1 -11.565 4.204 -5.583 7 HD2 ASP 1 HD2 ASP 1 -12.706 2.632 -2.728 8 H CYS 2 H CYS 2 -10.369 7.075 -2.560 9 HA CYS 2 HA CYS 2 -7.711 6.201 -3.341 10 1HB CYS 2 1HB CYS 2 -8.991 7.943 -1.459 11 2HB CYS 2 2HB CYS 2 -7.876 6.900 -0.579 12 H VAL 3 H VAL 3 -6.355 4.893 -1.769 13 HA VAL 3 HA VAL 3 -7.962 2.666 -0.562 14 HB VAL 3 HB VAL 3 -5.216 2.428 -1.799 15 1HG1 VAL 3 1HG1 VAL 3 -7.235 0.260 -1.882 16 2HG1 VAL 3 2HG1 VAL 3 -6.615 0.677 -0.283 17 3HG1 VAL 3 3HG1 VAL 3 -5.504 0.176 -1.559 18 1HG2 VAL 3 1HG2 VAL 3 -6.280 1.759 -3.893 19 2HG2 VAL 3 2HG2 VAL 3 -6.822 3.382 -3.465 20 3HG2 VAL 3 3HG2 VAL 3 -7.879 1.997 -3.186 21 H ARG 4 H ARG 4 -7.085 1.812 1.410 22 HA ARG 4 HA ARG 4 -5.162 3.661 2.765 23 1HB ARG 4 1HB ARG 4 -6.223 2.537 4.820 24 2HB ARG 4 2HB ARG 4 -7.275 3.573 3.854 25 1HG ARG 4 1HG ARG 4 -8.486 1.798 3.013 26 2HG ARG 4 2HG ARG 4 -7.124 0.684 3.115 27 1HD ARG 4 1HD ARG 4 -7.407 0.386 5.470 28 2HD ARG 4 2HD ARG 4 -8.511 1.772 5.581 29 HE ARG 4 HE ARG 4 -9.496 -0.162 3.677 30 1HH1 ARG 4 1HH1 ARG 4 -8.649 -1.364 6.506 31 2HH1 ARG 4 2HH1 ARG 4 -10.221 -1.482 7.222 32 1HH2 ARG 4 1HH2 ARG 4 -11.755 0.493 4.820 33 2HH2 ARG 4 2HH2 ARG 4 -11.979 -0.431 6.268 34 H PHE 5 H PHE 5 -4.296 2.165 4.830 35 HA PHE 5 HA PHE 5 -2.071 0.766 4.020 36 1HB PHE 5 1HB PHE 5 -3.361 1.368 6.364 37 2HB PHE 5 2HB PHE 5 -3.467 -0.392 6.349 38 HD1 PHE 5 1HD PHE 5 -1.691 1.799 7.984 39 HD2 PHE 5 2HD PHE 5 -0.963 -1.072 4.877 40 HE1 PHE 5 1HE PHE 5 0.687 1.658 8.672 41 HE2 PHE 5 2HE PHE 5 1.414 -1.214 5.562 42 HZ PHE 5 HZ PHE 5 2.240 0.153 7.456 43 H TRP 6 H TRP 6 -1.641 -1.238 3.165 44 HA TRP 6 HA TRP 6 -2.039 -3.366 2.218 45 1HB TRP 6 1HB TRP 6 -4.118 -3.547 4.414 46 2HB TRP 6 2HB TRP 6 -3.142 -4.851 3.738 47 HD1 TRP 6 HD TRP 6 -3.218 -2.446 6.523 48 HE1 TRP 6 1HE TRP 6 -0.950 -2.392 7.749 49 HE3 TRP 6 3HE TRP 6 -0.336 -5.004 3.173 50 HZ2 TRP 6 2HZ TRP 6 1.727 -3.312 7.366 51 HZ3 TRP 6 3HZ TRP 6 2.068 -5.400 3.630 52 HH2 TRP 6 HH TRP 6 3.102 -4.559 5.719 53 H GLY 7 H GLY 7 -3.139 -1.743 0.573 54 1HA GLY 7 1HA GLY 7 -5.910 -2.764 0.136 55 2HA GLY 7 2HA GLY 7 -5.482 -1.085 -0.203 56 H LYS 8 H LYS 8 -5.954 -3.959 -1.681 57 HA LYS 8 HA LYS 8 -3.977 -4.651 -3.416 58 1HB LYS 8 1HB LYS 8 -5.795 -5.047 -5.066 59 2HB LYS 8 2HB LYS 8 -6.280 -5.525 -3.439 60 1HG LYS 8 1HG LYS 8 -7.344 -3.258 -3.170 61 2HG LYS 8 2HG LYS 8 -7.005 -2.958 -4.877 62 1HD LYS 8 1HD LYS 8 -8.287 -5.056 -5.424 63 2HD LYS 8 2HD LYS 8 -8.752 -5.151 -3.727 64 1HE LYS 8 1HE LYS 8 -9.300 -2.489 -4.523 65 2HE LYS 8 2HE LYS 8 -9.927 -3.536 -5.812 66 1HZ LYS 8 1HZ LYS 8 -11.253 -4.700 -4.356 67 2HZ LYS 8 2HZ LYS 8 -11.352 -3.141 -3.693 68 3HZ LYS 8 3HZ LYS 8 -10.320 -4.300 -2.999 69 H CYS 9 H CYS 9 -2.621 -3.520 -4.721 70 HA CYS 9 HA CYS 9 -3.627 -1.165 -6.225 71 1HB CYS 9 1HB CYS 9 -2.912 -0.044 -4.302 72 2HB CYS 9 2HB CYS 9 -1.655 -1.228 -3.961 73 H SER 10 H SER 10 -2.806 -1.324 -8.279 74 HA SER 10 HA SER 10 -0.031 -2.170 -8.749 75 1HB SER 10 1HB SER 10 -0.550 -4.206 -9.861 76 2HB SER 10 2HB SER 10 -1.540 -4.234 -8.404 77 HG SER 10 HG SER 10 -2.952 -4.677 -9.991 78 H GLN 11 H GLN 11 -0.912 0.265 -9.405 79 HA GLN 11 HA GLN 11 -0.947 0.223 -12.352 80 1HB GLN 11 1HB GLN 11 -3.041 1.768 -12.222 81 2HB GLN 11 2HB GLN 11 -3.281 0.032 -12.024 82 1HG GLN 11 1HG GLN 11 -3.344 0.258 -9.609 83 2HG GLN 11 2HG GLN 11 -2.916 1.965 -9.716 84 1HE2 GLN 11 1HE2 GLN 11 -4.547 3.348 -11.030 85 2HE2 GLN 11 2HE2 GLN 11 -6.190 2.949 -10.885 86 H THR 12 H THR 12 -2.302 3.078 -11.077 87 HA THR 12 HA THR 12 0.411 4.330 -10.824 88 HB THR 12 HB THR 12 -0.717 4.708 -13.025 89 HG1 THR 12 1HG THR 12 -0.761 7.080 -11.496 90 1HG2 THR 12 1HG2 THR 12 -2.843 5.561 -13.214 91 2HG2 THR 12 2HG2 THR 12 -2.730 6.462 -11.704 92 3HG2 THR 12 3HG2 THR 12 -3.029 4.724 -11.675 93 H SER 13 H SER 13 0.460 4.769 -8.621 94 HA SER 13 HA SER 13 -0.229 5.622 -6.521 95 1HB SER 13 1HB SER 13 0.146 7.687 -7.664 96 2HB SER 13 2HB SER 13 -1.328 7.513 -8.614 97 HG SER 13 HG SER 13 -2.346 8.464 -7.052 98 H ASP 14 H ASP 14 -1.908 3.493 -7.414 99 HA ASP 14 HA ASP 14 -4.669 3.936 -7.555 100 1HB ASP 14 1HB ASP 14 -3.094 1.795 -7.495 101 2HB ASP 14 2HB ASP 14 -3.568 1.772 -5.795 102 HD2 ASP 14 HD2 ASP 14 -6.954 1.776 -7.555 103 H CYS 15 H CYS 15 -2.965 3.132 -4.502 104 HA CYS 15 HA CYS 15 -5.127 3.967 -2.809 105 1HB CYS 15 1HB CYS 15 -3.464 3.651 -1.049 106 2HB CYS 15 2HB CYS 15 -3.247 2.392 -2.265 107 H CYS 16 H CYS 16 -4.217 5.695 -0.938 108 HA CYS 16 HA CYS 16 -4.252 8.268 -2.332 109 1HB CYS 16 1HB CYS 16 -4.665 7.160 0.319 110 2HB CYS 16 2HB CYS 16 -3.703 8.635 0.386 111 HA PRO 17 HA PRO 17 0.015 9.238 -2.620 112 1HB PRO 17 1HB PRO 17 -0.231 11.799 -1.324 113 2HB PRO 17 2HB PRO 17 -0.142 11.462 -3.060 114 1HG PRO 17 1HG PRO 17 -2.428 12.305 -1.534 115 2HG PRO 17 2HG PRO 17 -2.331 11.996 -3.270 116 1HD PRO 17 1HD PRO 17 -3.677 10.410 -1.291 117 2HD PRO 17 2HD PRO 17 -3.499 10.053 -3.026 118 H HIS 18 H HIS 18 -1.589 9.134 0.413 119 HA HIS 18 HA HIS 18 0.813 9.706 2.005 120 1HB HIS 18 1HB HIS 18 -2.015 9.628 2.294 121 2HB HIS 18 2HB HIS 18 -1.316 8.549 3.503 122 HD1 HIS 18 1HD HIS 18 -0.054 12.120 2.251 123 HD2 HIS 18 2HD HIS 18 -1.026 9.858 5.620 124 HE1 HIS 18 1HE HIS 18 -0.189 12.093 6.475 125 HE2 HIS 18 2HE HIS 18 -0.189 12.091 6.474 126 H LEU 19 H LEU 19 0.219 7.209 0.110 127 HA LEU 19 HA LEU 19 1.473 5.244 1.976 128 1HB LEU 19 1HB LEU 19 -0.937 4.775 0.186 129 2HB LEU 19 2HB LEU 19 -0.153 3.551 1.185 130 HG LEU 19 HG LEU 19 -0.618 5.581 2.994 131 1HD1 LEU 19 1HD1 LEU 19 -2.038 6.547 1.010 132 2HD1 LEU 19 2HD1 LEU 19 -3.195 5.299 1.470 133 3HD1 LEU 19 3HD1 LEU 19 -2.724 6.538 2.634 134 1HD2 LEU 19 1HD2 LEU 19 -1.299 3.638 3.929 135 2HD2 LEU 19 2HD2 LEU 19 -1.652 2.928 2.354 136 3HD2 LEU 19 3HD2 LEU 19 -2.858 3.927 3.160 137 H ALA 20 H ALA 20 2.115 3.224 0.571 138 HA ALA 20 HA ALA 20 2.984 4.077 -2.166 139 1HB ALA 20 1HB ALA 20 5.017 4.289 -1.116 140 2HB ALA 20 2HB ALA 20 4.532 3.262 0.235 141 3HB ALA 20 3HB ALA 20 5.052 2.533 -1.285 142 H CYS 21 H CYS 21 3.090 2.314 -3.671 143 HA CYS 21 HA CYS 21 1.415 0.006 -2.982 144 1HB CYS 21 1HB CYS 21 1.707 1.489 -5.171 145 2HB CYS 21 2HB CYS 21 2.959 0.302 -5.531 146 H LYS 22 H LYS 22 2.503 -1.367 -1.605 147 HA LYS 22 HA LYS 22 5.198 -2.339 -2.463 148 1HB LYS 22 1HB LYS 22 3.704 -2.470 0.177 149 2HB LYS 22 2HB LYS 22 5.340 -3.074 -0.091 150 1HG LYS 22 1HG LYS 22 4.511 -0.201 -0.578 151 2HG LYS 22 2HG LYS 22 5.262 -0.765 0.917 152 1HD LYS 22 1HD LYS 22 6.998 -1.803 -0.874 153 2HD LYS 22 2HD LYS 22 6.458 -0.386 -1.777 154 1HE LYS 22 1HE LYS 22 7.451 1.085 -0.316 155 2HE LYS 22 2HE LYS 22 7.114 0.062 1.096 156 1HZ LYS 22 1HZ LYS 22 9.111 -0.533 -1.025 157 2HZ LYS 22 2HZ LYS 22 8.784 -1.501 0.334 158 3HZ LYS 22 3HZ LYS 22 9.479 0.038 0.530 159 H SER 23 H SER 23 5.515 -4.580 -2.626 160 HA SER 23 HA SER 23 3.150 -6.373 -2.353 161 1HB SER 23 1HB SER 23 4.027 -7.243 -4.696 162 2HB SER 23 2HB SER 23 2.948 -5.856 -4.611 163 HG SER 23 HG SER 23 5.714 -5.973 -5.079 164 H LYS 24 H LYS 24 4.086 -7.668 -0.765 165 HA LYS 24 HA LYS 24 6.315 -9.413 -1.606 166 1HB LYS 24 1HB LYS 24 6.435 -7.537 0.781 167 2HB LYS 24 2HB LYS 24 7.626 -8.791 0.430 168 1HG LYS 24 1HG LYS 24 7.853 -7.672 -1.883 169 2HG LYS 24 2HG LYS 24 7.008 -6.303 -1.163 170 1HD LYS 24 1HD LYS 24 9.261 -7.405 0.422 171 2HD LYS 24 2HD LYS 24 9.704 -6.592 -1.079 172 1HE LYS 24 1HE LYS 24 9.097 -4.533 -0.282 173 2HE LYS 24 2HE LYS 24 7.677 -5.179 0.567 174 1HZ LYS 24 1HZ LYS 24 9.003 -6.007 2.298 175 2HZ LYS 24 2HZ LYS 24 9.600 -4.441 2.016 176 3HZ LYS 24 3HZ LYS 24 10.442 -5.792 1.427 177 H TRP 25 H TRP 25 3.389 -9.396 -0.688 178 HA TRP 25 HA TRP 25 3.169 -11.897 0.500 179 1HB TRP 25 1HB TRP 25 4.362 -11.328 2.426 180 2HB TRP 25 2HB TRP 25 3.784 -9.668 2.423 181 HD1 TRP 25 HD TRP 25 2.418 -9.373 4.560 182 HE1 TRP 25 1HE TRP 25 0.535 -10.686 5.736 183 HE3 TRP 25 3HE TRP 25 2.218 -13.503 1.564 184 HZ2 TRP 25 2HZ TRP 25 -0.868 -13.161 5.445 185 HZ3 TRP 25 3HZ TRP 25 0.603 -15.322 2.036 186 HH2 TRP 25 HH TRP 25 -0.940 -15.156 3.969 187 HA PRO 26 HA PRO 26 -0.885 -9.339 1.366 188 1HB PRO 26 1HB PRO 26 -0.475 -6.777 0.138 189 2HB PRO 26 2HB PRO 26 -0.802 -7.116 1.841 190 1HG PRO 26 1HG PRO 26 1.678 -6.262 0.637 191 2HG PRO 26 2HG PRO 26 1.325 -6.527 2.347 192 1HD PRO 26 1HD PRO 26 2.972 -8.132 0.656 193 2HD PRO 26 2HD PRO 26 2.497 -8.473 2.336 194 H ARG 27 H ARG 27 1.280 -9.349 -1.285 195 HA ARG 27 HA ARG 27 1.016 -9.872 -3.538 196 1HB ARG 27 1HB ARG 27 -1.668 -10.566 -2.359 197 2HB ARG 27 2HB ARG 27 -1.360 -10.753 -4.082 198 1HG ARG 27 1HG ARG 27 0.092 -12.494 -3.771 199 2HG ARG 27 2HG ARG 27 0.703 -11.847 -2.247 200 1HD ARG 27 1HD ARG 27 -0.539 -13.728 -1.545 201 2HD ARG 27 2HD ARG 27 -1.713 -12.412 -1.359 202 HE ARG 27 HE ARG 27 -2.614 -13.033 -3.603 203 1HH1 ARG 27 1HH2 ARG 27 -1.792 -15.379 -1.399 204 2HH1 ARG 27 2HH2 ARG 27 -1.754 -16.696 -2.523 205 1HH2 ARG 27 1HH1 ARG 27 -2.014 -14.665 -5.321 206 2HH2 ARG 27 2HH1 ARG 27 -1.878 -16.293 -4.742 207 H ASN 28 H ASN 28 1.379 -7.509 -3.776 208 HA ASN 28 HA ASN 28 0.919 -5.533 -4.956 209 1HB ASN 28 1HB ASN 28 -1.541 -7.081 -5.810 210 2HB ASN 28 2HB ASN 28 -0.803 -5.724 -6.659 211 1HD2 ASN 28 1HD2 ASN 28 1.974 -6.538 -6.257 212 2HD2 ASN 28 2HD2 ASN 28 2.230 -7.927 -7.197 213 H ILE 29 H ILE 29 0.533 -4.171 -3.154 214 HA ILE 29 HA ILE 29 -2.224 -3.177 -2.935 215 HB ILE 29 HB ILE 29 -2.485 -3.525 -0.603 216 1HG1 ILE 29 1HG1 ILE 29 -0.533 -4.999 0.488 217 2HG1 ILE 29 2HG1 ILE 29 0.435 -4.213 -0.756 218 1HG2 ILE 29 1HG2 ILE 29 -2.983 -5.485 -2.074 219 2HG2 ILE 29 2HG2 ILE 29 -2.509 -5.971 -0.448 220 3HG2 ILE 29 3HG2 ILE 29 -1.356 -6.095 -1.775 221 1HD1 ILE 29 1HD1 ILE 29 -0.206 -3.142 1.724 222 2HD1 ILE 29 2HD1 ILE 29 0.396 -2.232 0.338 223 3HD1 ILE 29 3HD1 ILE 29 -1.340 -2.346 0.636 224 H CYS 30 H CYS 30 -2.026 -1.487 -0.878 225 HA CYS 30 HA CYS 30 0.483 0.070 -1.375 226 1HB CYS 30 1HB CYS 30 -2.117 0.592 -2.180 227 2HB CYS 30 2HB CYS 30 -1.942 1.570 -0.721 228 H VAL 31 H VAL 31 1.577 -0.100 0.571 229 HA VAL 31 HA VAL 31 0.043 -0.080 3.120 230 HB VAL 31 HB VAL 31 2.311 -0.616 4.054 231 1HG1 VAL 31 1HG1 VAL 31 1.665 -2.385 1.694 232 2HG1 VAL 31 2HG1 VAL 31 0.662 -2.340 3.144 233 3HG1 VAL 31 3HG1 VAL 31 2.345 -2.857 3.250 234 1HG2 VAL 31 1HG2 VAL 31 4.142 -0.165 2.834 235 2HG2 VAL 31 2HG2 VAL 31 3.115 0.414 1.523 236 3HG2 VAL 31 3HG2 VAL 31 3.595 -1.280 1.585 237 H TRP 32 H TRP 32 -0.022 1.696 4.420 238 HA TRP 32 HA TRP 32 0.545 4.302 3.726 239 1HB TRP 32 1HB TRP 32 -0.570 4.165 5.721 240 2HB TRP 32 2HB TRP 32 0.261 2.679 6.176 241 HD1 TRP 32 HD TRP 32 2.115 2.864 7.911 242 HE1 TRP 32 1HE TRP 32 3.340 4.800 9.084 243 HE3 TRP 32 3HE TRP 32 0.282 6.808 5.236 244 HZ2 TRP 32 2HZ TRP 32 3.520 7.653 8.911 245 HZ3 TRP 32 3HZ TRP 32 0.997 9.123 5.761 246 HH2 TRP 32 HH TRP 32 2.613 9.550 7.593 247 H ASP 33 H ASP 33 2.395 5.644 3.761 248 HA ASP 33 HA ASP 33 5.007 4.249 3.821 249 1HB ASP 33 1HB ASP 33 3.851 6.815 2.817 250 2HB ASP 33 2HB ASP 33 5.580 6.787 3.160 251 HD2 ASP 33 HD2 ASP 33 4.700 5.404 -0.204 252 H GLY 34 H GLY 34 6.134 4.191 5.720 253 1HA GLY 34 1HA GLY 34 5.431 5.740 8.032 254 2HA GLY 34 2HA GLY 34 6.915 4.801 7.848 255 H SER 35 H SER 35 7.867 6.167 5.490 256 HA SER 35 HA SER 35 8.944 8.592 6.801 257 1HB SER 35 1HB SER 35 10.399 8.526 4.719 258 2HB SER 35 2HB SER 35 10.480 7.077 5.717 259 HG SER 35 HG SER 35 9.532 5.973 4.182 260 H VAL 36 H VAL 36 6.514 9.421 6.529 261 HA VAL 36 HA VAL 36 5.077 10.966 5.465 262 HB VAL 36 HB VAL 36 7.733 11.499 4.097 263 1HG1 VAL 36 1HG1 VAL 36 6.005 13.789 4.230 264 2HG1 VAL 36 2HG1 VAL 36 5.141 12.472 3.436 265 3HG1 VAL 36 3HG1 VAL 36 6.694 13.016 2.802 266 1HG2 VAL 36 1HG2 VAL 36 8.071 12.015 6.343 267 2HG2 VAL 36 2HG2 VAL 36 6.377 12.433 6.607 268 3HG2 VAL 36 3HG2 VAL 36 7.437 13.549 5.748 Start of MODEL 17 1 1H ASP 1 1HT ASP 1 -12.830 6.510 -6.308 2 2H ASP 1 2HT ASP 1 -11.174 6.175 -6.485 3 3H ASP 1 3HT ASP 1 -11.689 7.742 -6.068 4 HA ASP 1 HA ASP 1 -12.203 7.157 -3.897 5 1HB ASP 1 1HB ASP 1 -13.643 5.300 -4.735 6 2HB ASP 1 2HB ASP 1 -12.201 4.302 -4.933 7 HD2 ASP 1 HD2 ASP 1 -12.294 3.454 -1.624 8 H CYS 2 H CYS 2 -10.551 7.013 -2.374 9 HA CYS 2 HA CYS 2 -7.864 6.267 -3.368 10 1HB CYS 2 1HB CYS 2 -9.041 8.110 -1.529 11 2HB CYS 2 2HB CYS 2 -7.937 7.078 -0.620 12 H VAL 3 H VAL 3 -6.450 5.014 -1.787 13 HA VAL 3 HA VAL 3 -8.015 2.857 -0.414 14 HB VAL 3 HB VAL 3 -5.345 2.506 -1.787 15 1HG1 VAL 3 1HG1 VAL 3 -6.322 0.145 -1.980 16 2HG1 VAL 3 2HG1 VAL 3 -7.580 0.689 -0.870 17 3HG1 VAL 3 3HG1 VAL 3 -5.894 0.680 -0.355 18 1HG2 VAL 3 1HG2 VAL 3 -6.450 3.024 -3.717 19 2HG2 VAL 3 2HG2 VAL 3 -8.037 2.833 -2.974 20 3HG2 VAL 3 3HG2 VAL 3 -7.147 1.416 -3.527 21 H ARG 4 H ARG 4 -6.710 1.800 1.350 22 HA ARG 4 HA ARG 4 -4.707 3.694 2.536 23 1HB ARG 4 1HB ARG 4 -5.761 3.191 4.696 24 2HB ARG 4 2HB ARG 4 -6.972 3.781 3.558 25 1HG ARG 4 1HG ARG 4 -6.512 0.842 3.608 26 2HG ARG 4 2HG ARG 4 -7.332 1.542 5.005 27 1HD ARG 4 1HD ARG 4 -8.481 2.743 2.691 28 2HD ARG 4 2HD ARG 4 -8.434 0.991 2.413 29 HE ARG 4 HE ARG 4 -9.295 1.088 4.990 30 1HH1 ARG 4 1HH1 ARG 4 -10.305 2.500 2.017 31 2HH1 ARG 4 2HH1 ARG 4 -11.902 2.870 2.582 32 1HH2 ARG 4 1HH2 ARG 4 -11.325 1.710 5.796 33 2HH2 ARG 4 2HH2 ARG 4 -12.478 2.424 4.717 34 H PHE 5 H PHE 5 -4.043 2.195 4.737 35 HA PHE 5 HA PHE 5 -1.955 0.565 4.019 36 1HB PHE 5 1HB PHE 5 -3.284 1.319 6.320 37 2HB PHE 5 2HB PHE 5 -3.438 -0.437 6.343 38 HD1 PHE 5 1HD PHE 5 -0.821 -0.835 4.656 39 HD2 PHE 5 2HD PHE 5 -1.734 1.352 8.234 40 HE1 PHE 5 1HE PHE 5 1.540 -1.034 5.371 41 HE2 PHE 5 2HE PHE 5 0.632 1.152 8.954 42 HZ PHE 5 HZ PHE 5 2.268 -0.042 7.520 43 H TRP 6 H TRP 6 -1.686 -1.450 3.191 44 HA TRP 6 HA TRP 6 -2.210 -3.539 2.244 45 1HB TRP 6 1HB TRP 6 -4.155 -3.618 4.569 46 2HB TRP 6 2HB TRP 6 -3.294 -4.975 3.840 47 HD1 TRP 6 HD TRP 6 -3.075 -2.704 6.678 48 HE1 TRP 6 1HE TRP 6 -0.697 -2.664 7.675 49 HE3 TRP 6 3HE TRP 6 -0.500 -5.031 2.929 50 HZ2 TRP 6 2HZ TRP 6 1.944 -3.505 6.979 51 HZ3 TRP 6 3HZ TRP 6 1.944 -5.399 3.122 52 HH2 TRP 6 HH TRP 6 3.168 -4.638 5.141 53 H GLY 7 H GLY 7 -3.208 -2.442 0.433 54 1HA GLY 7 1HA GLY 7 -5.978 -3.318 0.038 55 2HA GLY 7 2HA GLY 7 -5.694 -1.581 -0.137 56 H LYS 8 H LYS 8 -5.839 -4.377 -1.888 57 HA LYS 8 HA LYS 8 -3.770 -4.679 -3.620 58 1HB LYS 8 1HB LYS 8 -5.588 -4.897 -5.423 59 2HB LYS 8 2HB LYS 8 -5.820 -5.863 -3.964 60 1HG LYS 8 1HG LYS 8 -6.988 -3.350 -3.420 61 2HG LYS 8 2HG LYS 8 -7.509 -3.783 -5.046 62 1HD LYS 8 1HD LYS 8 -7.761 -5.518 -2.572 63 2HD LYS 8 2HD LYS 8 -9.080 -4.703 -3.413 64 1HE LYS 8 1HE LYS 8 -9.128 -6.253 -5.108 65 2HE LYS 8 2HE LYS 8 -7.365 -6.461 -5.092 66 1HZ LYS 8 1HZ LYS 8 -7.447 -7.900 -3.331 67 2HZ LYS 8 2HZ LYS 8 -8.906 -8.304 -4.100 68 3HZ LYS 8 3HZ LYS 8 -8.912 -7.288 -2.739 69 H CYS 9 H CYS 9 -2.485 -3.263 -4.680 70 HA CYS 9 HA CYS 9 -3.688 -0.785 -5.842 71 1HB CYS 9 1HB CYS 9 -2.811 -0.025 -3.799 72 2HB CYS 9 2HB CYS 9 -1.478 -1.176 -3.835 73 H SER 10 H SER 10 -2.120 0.239 -7.421 74 HA SER 10 HA SER 10 -0.021 -1.545 -8.512 75 1HB SER 10 1HB SER 10 -2.332 -0.580 -10.214 76 2HB SER 10 2HB SER 10 -1.106 -1.770 -10.641 77 HG SER 10 HG SER 10 -1.998 -3.189 -9.202 78 H GLN 11 H GLN 11 1.669 -0.182 -8.966 79 HA GLN 11 HA GLN 11 2.844 1.767 -9.615 80 1HB GLN 11 1HB GLN 11 0.979 1.228 -11.489 81 2HB GLN 11 2HB GLN 11 0.396 2.807 -10.962 82 1HG GLN 11 1HG GLN 11 1.903 3.471 -12.585 83 2HG GLN 11 2HG GLN 11 2.970 3.441 -11.181 84 1HE2 GLN 11 1HE2 GLN 11 4.263 3.098 -13.566 85 2HE2 GLN 11 2HE2 GLN 11 4.697 1.475 -13.805 86 H THR 12 H THR 12 1.218 4.316 -10.127 87 HA THR 12 HA THR 12 0.564 4.966 -7.274 88 HB THR 12 HB THR 12 1.654 7.078 -9.045 89 HG1 THR 12 1HG THR 12 3.795 6.219 -8.665 90 1HG2 THR 12 1HG2 THR 12 1.719 7.921 -6.947 91 2HG2 THR 12 2HG2 THR 12 3.153 6.918 -6.726 92 3HG2 THR 12 3HG2 THR 12 1.574 6.325 -6.214 93 H SER 13 H SER 13 -1.685 5.086 -7.430 94 HA SER 13 HA SER 13 -2.928 7.360 -8.596 95 1HB SER 13 1HB SER 13 -2.383 6.523 -10.741 96 2HB SER 13 2HB SER 13 -2.720 4.859 -10.270 97 HG SER 13 HG SER 13 -4.744 6.818 -10.190 98 H ASP 14 H ASP 14 -3.346 3.896 -7.877 99 HA ASP 14 HA ASP 14 -6.185 4.053 -7.352 100 1HB ASP 14 1HB ASP 14 -3.929 2.138 -7.029 101 2HB ASP 14 2HB ASP 14 -5.357 1.849 -6.033 102 HD2 ASP 14 HD2 ASP 14 -6.476 0.243 -8.898 103 H CYS 15 H CYS 15 -3.600 3.313 -4.987 104 HA CYS 15 HA CYS 15 -5.203 4.071 -2.723 105 1HB CYS 15 1HB CYS 15 -3.176 2.502 -2.924 106 2HB CYS 15 2HB CYS 15 -2.191 3.963 -2.859 107 H CYS 16 H CYS 16 -4.325 5.802 -1.115 108 HA CYS 16 HA CYS 16 -4.283 8.379 -2.502 109 1HB CYS 16 1HB CYS 16 -4.706 7.278 0.154 110 2HB CYS 16 2HB CYS 16 -3.720 8.738 0.205 111 HA PRO 17 HA PRO 17 0.028 9.211 -2.738 112 1HB PRO 17 1HB PRO 17 -0.177 11.813 -1.525 113 2HB PRO 17 2HB PRO 17 -0.077 11.424 -3.248 114 1HG PRO 17 1HG PRO 17 -2.348 12.394 -1.798 115 2HG PRO 17 2HG PRO 17 -2.260 11.963 -3.509 116 1HD PRO 17 1HD PRO 17 -3.601 10.536 -1.385 117 2HD PRO 17 2HD PRO 17 -3.532 10.117 -3.113 118 H HIS 18 H HIS 18 -1.595 9.137 0.262 119 HA HIS 18 HA HIS 18 0.771 9.806 1.875 120 1HB HIS 18 1HB HIS 18 -2.057 9.716 2.124 121 2HB HIS 18 2HB HIS 18 -1.371 8.676 3.377 122 HD1 HIS 18 1HD HIS 18 -0.219 12.257 2.040 123 HD2 HIS 18 2HD HIS 18 -1.018 10.008 5.461 124 HE1 HIS 18 1HE HIS 18 -0.243 12.281 6.266 125 HE2 HIS 18 2HE HIS 18 -0.248 12.282 6.267 126 H LEU 19 H LEU 19 0.387 7.275 0.047 127 HA LEU 19 HA LEU 19 1.510 5.376 2.063 128 1HB LEU 19 1HB LEU 19 -0.692 4.785 0.061 129 2HB LEU 19 2HB LEU 19 0.017 3.625 1.186 130 HG LEU 19 HG LEU 19 -0.719 5.717 2.840 131 1HD1 LEU 19 1HD1 LEU 19 -1.981 6.404 0.582 132 2HD1 LEU 19 2HD1 LEU 19 -3.156 5.234 1.183 133 3HD1 LEU 19 3HD1 LEU 19 -2.728 6.636 2.164 134 1HD2 LEU 19 1HD2 LEU 19 -1.816 4.012 3.863 135 2HD2 LEU 19 2HD2 LEU 19 -1.200 3.002 2.556 136 3HD2 LEU 19 3HD2 LEU 19 -2.816 3.700 2.446 137 H ALA 20 H ALA 20 1.864 3.204 0.491 138 HA ALA 20 HA ALA 20 3.256 4.100 -1.996 139 1HB ALA 20 1HB ALA 20 4.406 2.255 0.123 140 2HB ALA 20 2HB ALA 20 5.240 2.879 -1.299 141 3HB ALA 20 3HB ALA 20 4.792 3.972 0.010 142 H CYS 21 H CYS 21 3.536 2.279 -3.523 143 HA CYS 21 HA CYS 21 1.488 0.156 -3.060 144 1HB CYS 21 1HB CYS 21 1.679 1.871 -5.064 145 2HB CYS 21 2HB CYS 21 2.880 0.729 -5.665 146 H LYS 22 H LYS 22 3.131 -0.968 -1.638 147 HA LYS 22 HA LYS 22 4.693 -2.899 -3.241 148 1HB LYS 22 1HB LYS 22 6.714 -2.330 -1.727 149 2HB LYS 22 2HB LYS 22 6.332 -1.185 -3.013 150 1HG LYS 22 1HG LYS 22 5.532 0.411 -1.548 151 2HG LYS 22 2HG LYS 22 5.008 -0.786 -0.364 152 1HD LYS 22 1HD LYS 22 7.082 -0.923 0.623 153 2HD LYS 22 2HD LYS 22 7.937 -0.595 -0.885 154 1HE LYS 22 1HE LYS 22 7.904 1.673 -0.552 155 2HE LYS 22 2HE LYS 22 6.272 1.642 0.145 156 1HZ LYS 22 1HZ LYS 22 7.050 1.182 2.203 157 2HZ LYS 22 2HZ LYS 22 8.451 1.953 1.627 158 3HZ LYS 22 3HZ LYS 22 8.354 0.256 1.637 159 H SER 23 H SER 23 4.554 -4.892 -2.218 160 HA SER 23 HA SER 23 4.158 -4.958 0.730 161 1HB SER 23 1HB SER 23 2.313 -6.777 -0.155 162 2HB SER 23 2HB SER 23 1.936 -5.114 0.287 163 HG SER 23 HG SER 23 1.802 -6.304 -2.110 164 H LYS 24 H LYS 24 4.568 -7.070 1.646 165 HA LYS 24 HA LYS 24 6.099 -8.918 -0.158 166 1HB LYS 24 1HB LYS 24 7.298 -9.398 2.116 167 2HB LYS 24 2HB LYS 24 7.677 -7.895 1.275 168 1HG LYS 24 1HG LYS 24 6.535 -6.590 2.800 169 2HG LYS 24 2HG LYS 24 5.384 -7.868 3.191 170 1HD LYS 24 1HD LYS 24 8.307 -7.943 3.989 171 2HD LYS 24 2HD LYS 24 7.022 -7.353 5.042 172 1HE LYS 24 1HE LYS 24 6.517 -9.475 5.642 173 2HE LYS 24 2HE LYS 24 6.245 -9.907 3.942 174 1HZ LYS 24 1HZ LYS 24 8.688 -10.122 5.544 175 2HZ LYS 24 2HZ LYS 24 8.857 -9.730 3.900 176 3HZ LYS 24 3HZ LYS 24 8.081 -11.170 4.356 177 H TRP 25 H TRP 25 3.317 -9.196 0.229 178 HA TRP 25 HA TRP 25 2.992 -11.885 0.951 179 1HB TRP 25 1HB TRP 25 3.596 -11.519 3.177 180 2HB TRP 25 2HB TRP 25 2.867 -9.920 3.222 181 HD1 TRP 25 HD TRP 25 1.150 -10.225 5.138 182 HE1 TRP 25 1HE TRP 25 -0.899 -11.748 5.492 183 HE3 TRP 25 3HE TRP 25 1.732 -13.423 1.196 184 HZ2 TRP 25 2HZ TRP 25 -2.127 -14.022 4.268 185 HZ3 TRP 25 3HZ TRP 25 0.108 -15.257 0.816 186 HH2 TRP 25 HH TRP 25 -1.819 -15.560 2.346 187 HA PRO 26 HA PRO 26 -1.359 -9.674 1.101 188 1HB PRO 26 1HB PRO 26 -0.888 -6.968 0.239 189 2HB PRO 26 2HB PRO 26 -1.579 -7.518 1.768 190 1HG PRO 26 1HG PRO 26 1.044 -6.411 1.289 191 2HG PRO 26 2HG PRO 26 0.311 -6.864 2.828 192 1HD PRO 26 1HD PRO 26 2.439 -8.194 1.490 193 2HD PRO 26 2HD PRO 26 1.571 -8.753 2.939 194 H ARG 27 H ARG 27 1.308 -9.315 -1.017 195 HA ARG 27 HA ARG 27 1.540 -9.641 -3.317 196 1HB ARG 27 1HB ARG 27 -1.170 -10.720 -2.640 197 2HB ARG 27 2HB ARG 27 -0.709 -10.598 -4.337 198 1HG ARG 27 1HG ARG 27 1.507 -11.674 -2.884 199 2HG ARG 27 2HG ARG 27 0.063 -12.585 -2.444 200 1HD ARG 27 1HD ARG 27 1.160 -13.563 -4.447 201 2HD ARG 27 2HD ARG 27 -0.446 -12.926 -4.855 202 HE ARG 27 HE ARG 27 0.683 -10.889 -5.728 203 1HH1 ARG 27 1HH1 ARG 27 3.124 -12.543 -4.220 204 2HH1 ARG 27 2HH1 ARG 27 4.213 -12.559 -5.565 205 1HH2 ARG 27 1HH2 ARG 27 1.864 -11.377 -7.824 206 2HH2 ARG 27 2HH2 ARG 27 3.501 -11.899 -7.605 207 H ASN 28 H ASN 28 1.792 -7.355 -3.659 208 HA ASN 28 HA ASN 28 1.314 -5.372 -4.835 209 1HB ASN 28 1HB ASN 28 -0.048 -7.564 -6.041 210 2HB ASN 28 2HB ASN 28 -1.124 -6.167 -6.105 211 1HD2 ASN 28 1HD2 ASN 28 1.018 -4.156 -6.228 212 2HD2 ASN 28 2HD2 ASN 28 1.733 -4.295 -7.762 213 H ILE 29 H ILE 29 0.739 -4.194 -2.876 214 HA ILE 29 HA ILE 29 -2.094 -3.351 -2.889 215 HB ILE 29 HB ILE 29 -2.462 -3.820 -0.583 216 1HG1 ILE 29 1HG1 ILE 29 -0.508 -5.176 0.585 217 2HG1 ILE 29 2HG1 ILE 29 0.502 -4.366 -0.612 218 1HG2 ILE 29 1HG2 ILE 29 -1.063 -6.256 -1.736 219 2HG2 ILE 29 2HG2 ILE 29 -2.658 -5.711 -2.257 220 3HG2 ILE 29 3HG2 ILE 29 -2.407 -6.236 -0.594 221 1HD1 ILE 29 1HD1 ILE 29 -0.160 -3.289 1.813 222 2HD1 ILE 29 2HD1 ILE 29 0.280 -2.335 0.396 223 3HD1 ILE 29 3HD1 ILE 29 -1.416 -2.605 0.787 224 H CYS 30 H CYS 30 -2.196 -1.702 -0.833 225 HA CYS 30 HA CYS 30 0.074 0.189 -1.274 226 1HB CYS 30 1HB CYS 30 -1.951 1.065 -2.120 227 2HB CYS 30 2HB CYS 30 -2.892 0.407 -0.784 228 H VAL 31 H VAL 31 1.420 0.186 0.519 229 HA VAL 31 HA VAL 31 0.153 -0.200 3.207 230 HB VAL 31 HB VAL 31 2.590 -0.600 3.856 231 1HG1 VAL 31 1HG1 VAL 31 0.786 -2.343 3.224 232 2HG1 VAL 31 2HG1 VAL 31 2.471 -2.864 3.213 233 3HG1 VAL 31 3HG1 VAL 31 1.655 -2.480 1.695 234 1HG2 VAL 31 1HG2 VAL 31 3.221 -1.181 1.030 235 2HG2 VAL 31 2HG2 VAL 31 4.242 -0.498 2.294 236 3HG2 VAL 31 3HG2 VAL 31 3.107 0.533 1.426 237 H TRP 32 H TRP 32 -0.060 1.578 4.428 238 HA TRP 32 HA TRP 32 0.464 4.207 3.843 239 1HB TRP 32 1HB TRP 32 -0.694 3.952 5.799 240 2HB TRP 32 2HB TRP 32 0.186 2.479 6.217 241 HD1 TRP 32 HD TRP 32 1.985 2.669 7.996 242 HE1 TRP 32 1HE TRP 32 3.113 4.601 9.275 243 HE3 TRP 32 3HE TRP 32 0.071 6.639 5.433 244 HZ2 TRP 32 2HZ TRP 32 3.186 7.465 9.214 245 HZ3 TRP 32 3HZ TRP 32 0.681 8.959 6.060 246 HH2 TRP 32 HH TRP 32 2.236 9.375 7.946 247 H ASP 33 H ASP 33 2.267 5.597 3.945 248 HA ASP 33 HA ASP 33 4.917 4.364 3.836 249 1HB ASP 33 1HB ASP 33 5.579 6.744 3.430 250 2HB ASP 33 2HB ASP 33 4.255 6.224 2.384 251 HD2 ASP 33 HD2 ASP 33 2.688 8.192 5.364 252 H GLY 34 H GLY 34 6.485 6.329 5.090 253 1HA GLY 34 1HA GLY 34 6.986 7.291 7.241 254 2HA GLY 34 2HA GLY 34 5.612 6.420 7.922 255 H SER 35 H SER 35 6.118 3.824 7.107 256 HA SER 35 HA SER 35 8.424 3.138 8.826 257 1HB SER 35 1HB SER 35 7.433 0.822 8.457 258 2HB SER 35 2HB SER 35 6.340 1.991 9.195 259 HG SER 35 HG SER 35 5.622 0.661 7.276 260 H VAL 36 H VAL 36 9.832 4.129 6.947 261 HA VAL 36 HA VAL 36 10.130 2.534 4.524 262 HB VAL 36 HB VAL 36 10.612 4.953 4.681 263 1HG1 VAL 36 1HG1 VAL 36 11.439 5.324 6.842 264 2HG1 VAL 36 2HG1 VAL 36 12.900 5.449 5.862 265 3HG1 VAL 36 3HG1 VAL 36 12.559 3.967 6.752 266 1HG2 VAL 36 1HG2 VAL 36 12.034 3.108 3.295 267 2HG2 VAL 36 2HG2 VAL 36 13.330 3.834 4.243 268 3HG2 VAL 36 3HG2 VAL 36 12.344 4.839 3.182 Start of MODEL 18 1 1H ASP 1 1HT ASP 1 -12.135 7.875 -6.152 2 2H ASP 1 2HT ASP 1 -12.013 6.192 -6.355 3 3H ASP 1 3HT ASP 1 -10.617 7.158 -6.403 4 HA ASP 1 HA ASP 1 -11.442 7.824 -3.991 5 1HB ASP 1 1HB ASP 1 -12.445 5.003 -4.498 6 2HB ASP 1 2HB ASP 1 -12.558 5.893 -2.980 7 HD2 ASP 1 HD2 ASP 1 -15.250 7.739 -4.115 8 H CYS 2 H CYS 2 -9.667 7.441 -2.689 9 HA CYS 2 HA CYS 2 -7.541 5.681 -3.728 10 1HB CYS 2 1HB CYS 2 -6.160 6.987 -2.439 11 2HB CYS 2 2HB CYS 2 -7.467 8.113 -2.754 12 H VAL 3 H VAL 3 -6.282 4.667 -1.600 13 HA VAL 3 HA VAL 3 -8.343 3.064 -0.126 14 HB VAL 3 HB VAL 3 -5.709 2.029 -1.200 15 1HG1 VAL 3 1HG1 VAL 3 -7.109 -0.126 -1.122 16 2HG1 VAL 3 2HG1 VAL 3 -8.267 0.801 -0.167 17 3HG1 VAL 3 3HG1 VAL 3 -6.625 0.562 0.427 18 1HG2 VAL 3 1HG2 VAL 3 -6.602 2.362 -3.274 19 2HG2 VAL 3 2HG2 VAL 3 -8.218 2.650 -2.629 20 3HG2 VAL 3 3HG2 VAL 3 -7.643 0.999 -2.866 21 H ARG 4 H ARG 4 -7.279 1.930 1.823 22 HA ARG 4 HA ARG 4 -5.390 3.847 3.129 23 1HB ARG 4 1HB ARG 4 -6.363 3.011 5.203 24 2HB ARG 4 2HB ARG 4 -7.669 3.427 4.093 25 1HG ARG 4 1HG ARG 4 -8.207 1.201 3.675 26 2HG ARG 4 2HG ARG 4 -6.591 0.625 4.088 27 1HD ARG 4 1HD ARG 4 -7.511 1.809 6.454 28 2HD ARG 4 2HD ARG 4 -8.915 0.930 5.820 29 HE ARG 4 HE ARG 4 -6.346 -0.522 5.732 30 1HH1 ARG 4 1HH2 ARG 4 -9.424 -1.320 5.892 31 2HH1 ARG 4 2HH2 ARG 4 -9.396 -2.176 7.398 32 1HH2 ARG 4 1HH1 ARG 4 -6.254 -1.017 8.298 33 2HH2 ARG 4 2HH1 ARG 4 -7.601 -2.005 8.760 34 H PHE 5 H PHE 5 -4.346 2.339 5.117 35 HA PHE 5 HA PHE 5 -2.130 1.032 4.144 36 1HB PHE 5 1HB PHE 5 -3.229 1.551 6.569 37 2HB PHE 5 2HB PHE 5 -3.432 -0.199 6.511 38 HD1 PHE 5 1HD PHE 5 -1.475 1.754 8.173 39 HD2 PHE 5 2HD PHE 5 -1.032 -0.888 4.816 40 HE1 PHE 5 1HE PHE 5 0.924 1.451 8.728 41 HE2 PHE 5 2HE PHE 5 1.364 -1.189 5.370 42 HZ PHE 5 HZ PHE 5 2.344 -0.020 7.324 43 H TRP 6 H TRP 6 -1.742 -0.883 3.100 44 HA TRP 6 HA TRP 6 -2.107 -3.025 2.178 45 1HB TRP 6 1HB TRP 6 -4.130 -3.192 4.431 46 2HB TRP 6 2HB TRP 6 -3.310 -4.540 3.640 47 HD1 TRP 6 HD TRP 6 -3.003 -2.298 6.531 48 HE1 TRP 6 1HE TRP 6 -0.644 -2.444 7.565 49 HE3 TRP 6 3HE TRP 6 -0.565 -4.838 2.832 50 HZ2 TRP 6 2HZ TRP 6 1.928 -3.498 6.918 51 HZ3 TRP 6 3HZ TRP 6 1.838 -5.400 3.066 52 HH2 TRP 6 HH TRP 6 3.085 -4.733 5.104 53 H GLY 7 H GLY 7 -3.115 -1.582 0.446 54 1HA GLY 7 1HA GLY 7 -5.914 -2.501 -0.002 55 2HA GLY 7 2HA GLY 7 -5.476 -0.816 -0.305 56 H LYS 8 H LYS 8 -6.018 -3.576 -1.903 57 HA LYS 8 HA LYS 8 -4.043 -4.332 -3.605 58 1HB LYS 8 1HB LYS 8 -5.898 -4.254 -5.407 59 2HB LYS 8 2HB LYS 8 -6.248 -5.154 -3.931 60 1HG LYS 8 1HG LYS 8 -7.648 -3.471 -3.084 61 2HG LYS 8 2HG LYS 8 -6.953 -2.235 -4.132 62 1HD LYS 8 1HD LYS 8 -7.941 -4.143 -5.909 63 2HD LYS 8 2HD LYS 8 -9.173 -4.057 -4.648 64 1HE LYS 8 1HE LYS 8 -8.763 -1.425 -4.944 65 2HE LYS 8 2HE LYS 8 -8.287 -1.946 -6.572 66 1HZ LYS 8 1HZ LYS 8 -10.511 -1.928 -6.903 67 2HZ LYS 8 2HZ LYS 8 -10.880 -2.120 -5.255 68 3HZ LYS 8 3HZ LYS 8 -10.426 -3.464 -6.191 69 H CYS 9 H CYS 9 -2.546 -3.250 -4.770 70 HA CYS 9 HA CYS 9 -3.265 -0.763 -6.215 71 1HB CYS 9 1HB CYS 9 -2.576 0.099 -4.106 72 2HB CYS 9 2HB CYS 9 -1.299 -1.104 -3.945 73 H SER 10 H SER 10 -1.874 -0.433 -8.032 74 HA SER 10 HA SER 10 0.560 -2.054 -8.356 75 1HB SER 10 1HB SER 10 -0.772 -2.839 -10.612 76 2HB SER 10 2HB SER 10 -0.688 -3.798 -9.136 77 HG SER 10 HG SER 10 -2.674 -3.102 -8.566 78 H GLN 11 H GLN 11 -1.894 -0.387 -10.376 79 HA GLN 11 HA GLN 11 0.256 1.463 -11.323 80 1HB GLN 11 1HB GLN 11 -0.502 1.065 -13.628 81 2HB GLN 11 2HB GLN 11 -0.034 -0.463 -12.878 82 1HG GLN 11 1HG GLN 11 -2.394 -0.936 -12.350 83 2HG GLN 11 2HG GLN 11 -2.869 0.592 -13.094 84 1HE2 GLN 11 1HE2 GLN 11 -1.314 -2.553 -13.849 85 2HE2 GLN 11 2HE2 GLN 11 -1.721 -2.532 -15.496 86 H THR 12 H THR 12 -1.116 3.062 -12.993 87 HA THR 12 HA THR 12 -2.700 4.819 -13.051 88 HB THR 12 HB THR 12 -4.462 2.949 -11.465 89 HG1 THR 12 1HG THR 12 -4.885 2.217 -13.790 90 1HG2 THR 12 1HG2 THR 12 -5.323 4.355 -13.938 91 2HG2 THR 12 2HG2 THR 12 -4.986 5.368 -12.533 92 3HG2 THR 12 3HG2 THR 12 -6.198 4.091 -12.429 93 H SER 13 H SER 13 -0.941 4.208 -10.540 94 HA SER 13 HA SER 13 -0.648 5.176 -8.401 95 1HB SER 13 1HB SER 13 -0.751 7.223 -9.651 96 2HB SER 13 2HB SER 13 -2.494 7.087 -9.852 97 HG SER 13 HG SER 13 -2.735 7.993 -7.977 98 H ASP 14 H ASP 14 -2.136 3.100 -7.909 99 HA ASP 14 HA ASP 14 -4.880 3.631 -7.109 100 1HB ASP 14 1HB ASP 14 -2.881 1.402 -6.702 101 2HB ASP 14 2HB ASP 14 -4.503 1.331 -6.014 102 HD2 ASP 14 HD2 ASP 14 -5.188 -0.086 -9.124 103 H CYS 15 H CYS 15 -5.236 2.638 -4.662 104 HA CYS 15 HA CYS 15 -5.314 3.369 -2.435 105 1HB CYS 15 1HB CYS 15 -3.350 2.765 -1.324 106 2HB CYS 15 2HB CYS 15 -3.217 1.886 -2.840 107 H CYS 16 H CYS 16 -4.271 5.041 -0.831 108 HA CYS 16 HA CYS 16 -4.613 7.684 -2.027 109 1HB CYS 16 1HB CYS 16 -4.811 6.369 0.480 110 2HB CYS 16 2HB CYS 16 -3.692 7.709 0.655 111 HA PRO 17 HA PRO 17 -0.423 8.784 -2.798 112 1HB PRO 17 1HB PRO 17 -0.764 11.419 -1.687 113 2HB PRO 17 2HB PRO 17 -0.768 10.952 -3.395 114 1HG PRO 17 1HG PRO 17 -2.997 11.781 -1.791 115 2HG PRO 17 2HG PRO 17 -3.005 11.298 -3.489 116 1HD PRO 17 1HD PRO 17 -4.058 9.839 -1.238 117 2HD PRO 17 2HD PRO 17 -4.043 9.344 -2.948 118 H HIS 18 H HIS 18 -1.837 8.850 0.330 119 HA HIS 18 HA HIS 18 0.574 9.735 1.736 120 1HB HIS 18 1HB HIS 18 -2.206 9.372 2.198 121 2HB HIS 18 2HB HIS 18 -1.327 8.467 3.430 122 HD1 HIS 18 1HD HIS 18 -0.542 12.049 1.868 123 HD2 HIS 18 2HD HIS 18 -1.083 9.953 5.435 124 HE1 HIS 18 1HE HIS 18 -0.468 12.324 6.086 125 HE2 HIS 18 2HE HIS 18 -0.469 12.324 6.087 126 H LEU 19 H LEU 19 -0.095 6.950 0.134 127 HA LEU 19 HA LEU 19 1.509 5.308 2.065 128 1HB LEU 19 1HB LEU 19 -0.778 4.441 0.263 129 2HB LEU 19 2HB LEU 19 0.109 3.401 1.379 130 HG LEU 19 HG LEU 19 -0.642 5.427 3.048 131 1HD1 LEU 19 1HD1 LEU 19 -2.959 5.999 2.577 132 2HD1 LEU 19 2HD1 LEU 19 -1.972 6.449 1.186 133 3HD1 LEU 19 3HD1 LEU 19 -2.950 4.982 1.134 134 1HD2 LEU 19 1HD2 LEU 19 -1.569 3.654 4.098 135 2HD2 LEU 19 2HD2 LEU 19 -1.181 2.700 2.667 136 3HD2 LEU 19 3HD2 LEU 19 -2.766 3.455 2.820 137 H ALA 20 H ALA 20 2.024 3.144 0.554 138 HA ALA 20 HA ALA 20 3.112 4.101 -2.062 139 1HB ALA 20 1HB ALA 20 4.970 4.284 -0.598 140 2HB ALA 20 2HB ALA 20 4.515 2.832 0.294 141 3HB ALA 20 3HB ALA 20 5.180 2.695 -1.335 142 H CYS 21 H CYS 21 3.432 2.303 -3.579 143 HA CYS 21 HA CYS 21 1.552 0.089 -3.100 144 1HB CYS 21 1HB CYS 21 2.120 1.633 -5.211 145 2HB CYS 21 2HB CYS 21 3.277 0.345 -5.525 146 H LYS 22 H LYS 22 3.237 -0.619 -1.283 147 HA LYS 22 HA LYS 22 4.949 -2.736 -2.505 148 1HB LYS 22 1HB LYS 22 5.908 -0.951 -0.260 149 2HB LYS 22 2HB LYS 22 6.868 -2.017 -1.285 150 1HG LYS 22 1HG LYS 22 5.866 -0.456 -3.206 151 2HG LYS 22 2HG LYS 22 5.767 0.695 -1.876 152 1HD LYS 22 1HD LYS 22 8.279 -0.857 -2.553 153 2HD LYS 22 2HD LYS 22 7.945 0.763 -3.167 154 1HE LYS 22 1HE LYS 22 8.442 1.744 -1.169 155 2HE LYS 22 2HE LYS 22 7.593 0.489 -0.244 156 1HZ LYS 22 1HZ LYS 22 9.934 0.255 0.146 157 2HZ LYS 22 2HZ LYS 22 10.266 0.256 -1.520 158 3HZ LYS 22 3HZ LYS 22 9.428 -1.044 -0.820 159 H SER 23 H SER 23 4.344 -4.638 -1.511 160 HA SER 23 HA SER 23 3.300 -4.487 1.295 161 1HB SER 23 1HB SER 23 2.515 -6.897 0.279 162 2HB SER 23 2HB SER 23 1.553 -5.430 0.190 163 HG SER 23 HG SER 23 2.448 -5.037 -1.849 164 H LYS 24 H LYS 24 3.747 -6.525 2.579 165 HA LYS 24 HA LYS 24 6.452 -7.647 1.917 166 1HB LYS 24 1HB LYS 24 6.605 -7.857 4.448 167 2HB LYS 24 2HB LYS 24 6.531 -6.199 3.853 168 1HG LYS 24 1HG LYS 24 4.580 -5.815 4.912 169 2HG LYS 24 2HG LYS 24 3.870 -7.303 4.280 170 1HD LYS 24 1HD LYS 24 5.895 -7.896 6.271 171 2HD LYS 24 2HD LYS 24 4.665 -6.818 6.932 172 1HE LYS 24 1HE LYS 24 2.891 -8.373 6.143 173 2HE LYS 24 2HE LYS 24 4.146 -9.474 5.543 174 1HZ LYS 24 1HZ LYS 24 3.966 -8.486 8.340 175 2HZ LYS 24 2HZ LYS 24 5.076 -9.622 7.737 176 3HZ LYS 24 3HZ LYS 24 3.423 -10.010 7.828 177 H TRP 25 H TRP 25 3.786 -8.663 1.117 178 HA TRP 25 HA TRP 25 4.118 -11.436 1.634 179 1HB TRP 25 1HB TRP 25 3.536 -11.218 3.867 180 2HB TRP 25 2HB TRP 25 2.488 -9.837 3.573 181 HD1 TRP 25 HD TRP 25 0.134 -10.550 4.254 182 HE1 TRP 25 1HE TRP 25 -1.375 -12.588 3.798 183 HE3 TRP 25 3HE TRP 25 3.401 -13.517 1.683 184 HZ2 TRP 25 2HZ TRP 25 -1.223 -15.139 2.515 185 HZ3 TRP 25 3HZ TRP 25 2.694 -15.743 0.857 186 HH2 TRP 25 HH TRP 25 0.388 -16.559 1.269 187 HA PRO 26 HA PRO 26 -0.342 -10.659 -0.219 188 1HB PRO 26 1HB PRO 26 -0.516 -7.828 -0.678 189 2HB PRO 26 2HB PRO 26 -1.541 -8.819 0.366 190 1HG PRO 26 1HG PRO 26 0.535 -6.938 1.126 191 2HG PRO 26 2HG PRO 26 -0.608 -7.799 2.162 192 1HD PRO 26 1HD PRO 26 2.176 -8.278 1.974 193 2HD PRO 26 2HD PRO 26 0.976 -9.314 2.788 194 H ARG 27 H ARG 27 2.087 -8.173 -0.964 195 HA ARG 27 HA ARG 27 3.315 -7.747 -2.927 196 1HB ARG 27 1HB ARG 27 2.281 -10.455 -3.794 197 2HB ARG 27 2HB ARG 27 3.802 -9.686 -4.246 198 1HG ARG 27 1HG ARG 27 3.366 -10.071 -1.333 199 2HG ARG 27 2HG ARG 27 3.612 -11.535 -2.277 200 1HD ARG 27 1HD ARG 27 5.767 -10.583 -1.427 201 2HD ARG 27 2HD ARG 27 5.708 -10.593 -3.201 202 HE ARG 27 HE ARG 27 4.777 -8.158 -1.764 203 1HH1 ARG 27 1HH1 ARG 27 7.574 -9.613 -2.986 204 2HH1 ARG 27 2HH1 ARG 27 8.056 -8.258 -3.950 205 1HH2 ARG 27 1HH2 ARG 27 5.143 -6.468 -3.370 206 2HH2 ARG 27 2HH2 ARG 27 6.680 -6.477 -4.167 207 H ASN 28 H ASN 28 0.830 -6.588 -2.833 208 HA ASN 28 HA ASN 28 0.229 -6.015 -5.553 209 1HB ASN 28 1HB ASN 28 -0.611 -8.544 -4.846 210 2HB ASN 28 2HB ASN 28 -2.061 -7.587 -4.549 211 1HD2 ASN 28 1HD2 ASN 28 0.468 -7.999 -7.094 212 2HD2 ASN 28 2HD2 ASN 28 -0.600 -7.768 -8.392 213 H ILE 29 H ILE 29 0.397 -4.742 -2.857 214 HA ILE 29 HA ILE 29 -2.235 -3.328 -2.956 215 HB ILE 29 HB ILE 29 -2.563 -3.598 -0.626 216 1HG1 ILE 29 1HG1 ILE 29 -0.698 -5.097 0.562 217 2HG1 ILE 29 2HG1 ILE 29 0.325 -4.443 -0.715 218 1HG2 ILE 29 1HG2 ILE 29 -3.009 -5.894 -0.562 219 2HG2 ILE 29 2HG2 ILE 29 -1.454 -6.321 -1.278 220 3HG2 ILE 29 3HG2 ILE 29 -2.747 -5.683 -2.293 221 1HD1 ILE 29 1HD1 ILE 29 -1.342 -2.413 0.595 222 2HD1 ILE 29 2HD1 ILE 29 -0.196 -3.196 1.684 223 3HD1 ILE 29 3HD1 ILE 29 0.383 -2.389 0.227 224 H CYS 30 H CYS 30 -1.954 -1.581 -0.971 225 HA CYS 30 HA CYS 30 0.608 -0.130 -1.513 226 1HB CYS 30 1HB CYS 30 -1.790 0.540 -2.446 227 2HB CYS 30 2HB CYS 30 -1.974 1.219 -0.830 228 H VAL 31 H VAL 31 1.767 -0.213 0.422 229 HA VAL 31 HA VAL 31 0.274 -0.260 2.997 230 HB VAL 31 HB VAL 31 2.462 -0.865 3.922 231 1HG1 VAL 31 1HG1 VAL 31 2.823 -2.950 2.671 232 2HG1 VAL 31 2HG1 VAL 31 1.872 -2.314 1.331 233 3HG1 VAL 31 3HG1 VAL 31 1.101 -2.633 2.883 234 1HG2 VAL 31 1HG2 VAL 31 3.469 -0.369 1.106 235 2HG2 VAL 31 2HG2 VAL 31 4.418 -1.061 2.419 236 3HG2 VAL 31 3HG2 VAL 31 3.848 0.603 2.527 237 H TRP 32 H TRP 32 0.136 1.503 4.285 238 HA TRP 32 HA TRP 32 0.614 4.131 3.667 239 1HB TRP 32 1HB TRP 32 -0.454 3.910 5.678 240 2HB TRP 32 2HB TRP 32 0.431 2.442 6.079 241 HD1 TRP 32 HD TRP 32 2.618 2.660 7.492 242 HE1 TRP 32 1HE TRP 32 3.678 4.602 8.811 243 HE3 TRP 32 3HE TRP 32 -0.128 6.561 5.672 244 HZ2 TRP 32 2HZ TRP 32 3.398 7.440 9.062 245 HZ3 TRP 32 3HZ TRP 32 0.289 8.872 6.468 246 HH2 TRP 32 HH TRP 32 2.048 9.315 8.158 247 H ASP 33 H ASP 33 2.391 5.551 3.688 248 HA ASP 33 HA ASP 33 5.076 4.287 3.717 249 1HB ASP 33 1HB ASP 33 3.825 6.095 2.094 250 2HB ASP 33 2HB ASP 33 4.724 7.177 3.161 251 HD2 ASP 33 HD2 ASP 33 7.405 6.525 1.102 252 H GLY 34 H GLY 34 6.378 6.852 4.357 253 1HA GLY 34 1HA GLY 34 6.360 8.375 6.351 254 2HA GLY 34 2HA GLY 34 5.774 6.997 7.286 255 H SER 35 H SER 35 7.402 4.952 6.582 256 HA SER 35 HA SER 35 9.974 5.766 7.773 257 1HB SER 35 1HB SER 35 10.273 3.378 8.008 258 2HB SER 35 2HB SER 35 8.590 3.733 8.387 259 HG SER 35 HG SER 35 8.436 3.358 5.916 260 H VAL 36 H VAL 36 10.361 7.082 5.632 261 HA VAL 36 HA VAL 36 11.479 5.302 3.499 262 HB VAL 36 HB VAL 36 9.713 6.908 2.862 263 1HG1 VAL 36 1HG1 VAL 36 11.138 8.590 4.672 264 2HG1 VAL 36 2HG1 VAL 36 9.632 8.942 3.823 265 3HG1 VAL 36 3HG1 VAL 36 11.180 9.359 3.085 266 1HG2 VAL 36 1HG2 VAL 36 11.801 6.389 1.403 267 2HG2 VAL 36 2HG2 VAL 36 12.320 8.021 1.826 268 3HG2 VAL 36 3HG2 VAL 36 10.806 7.775 0.955 Start of MODEL 19 1 1H ASP 1 1HT ASP 1 -10.385 4.955 -7.020 2 2H ASP 1 2HT ASP 1 -9.416 6.337 -7.217 3 3H ASP 1 3HT ASP 1 -11.097 6.433 -7.455 4 HA ASP 1 HA ASP 1 -10.762 7.367 -5.338 5 1HB ASP 1 1HB ASP 1 -12.221 5.069 -5.861 6 2HB ASP 1 2HB ASP 1 -11.347 4.652 -4.386 7 HD2 ASP 1 HD2 ASP 1 -14.413 6.693 -3.758 8 H CYS 2 H CYS 2 -9.755 7.194 -3.185 9 HA CYS 2 HA CYS 2 -7.029 6.107 -3.335 10 1HB CYS 2 1HB CYS 2 -6.865 8.087 -2.227 11 2HB CYS 2 2HB CYS 2 -8.582 8.103 -1.853 12 H VAL 3 H VAL 3 -6.225 4.952 -1.282 13 HA VAL 3 HA VAL 3 -8.265 3.098 -0.141 14 HB VAL 3 HB VAL 3 -5.627 2.296 -1.409 15 1HG1 VAL 3 1HG1 VAL 3 -6.213 0.659 0.195 16 2HG1 VAL 3 2HG1 VAL 3 -6.848 0.019 -1.321 17 3HG1 VAL 3 3HG1 VAL 3 -7.934 0.797 -0.168 18 1HG2 VAL 3 1HG2 VAL 3 -8.463 2.080 -2.473 19 2HG2 VAL 3 2HG2 VAL 3 -7.035 1.379 -3.237 20 3HG2 VAL 3 3HG2 VAL 3 -7.197 3.131 -3.111 21 H ARG 4 H ARG 4 -7.385 1.980 1.817 22 HA ARG 4 HA ARG 4 -5.430 3.735 3.228 23 1HB ARG 4 1HB ARG 4 -6.445 2.748 5.231 24 2HB ARG 4 2HB ARG 4 -7.708 3.323 4.143 25 1HG ARG 4 1HG ARG 4 -8.591 1.255 4.136 26 2HG ARG 4 2HG ARG 4 -7.122 0.666 3.356 27 1HD ARG 4 1HD ARG 4 -6.669 -0.515 5.235 28 2HD ARG 4 2HD ARG 4 -6.494 1.018 6.109 29 HE ARG 4 HE ARG 4 -9.282 0.416 5.743 30 1HH1 ARG 4 1HH2 ARG 4 -8.233 1.425 8.311 31 2HH1 ARG 4 2HH2 ARG 4 -8.337 0.037 9.345 32 1HH2 ARG 4 1HH1 ARG 4 -8.670 -2.216 6.731 33 2HH2 ARG 4 2HH1 ARG 4 -8.584 -2.022 8.451 34 H PHE 5 H PHE 5 -4.382 2.196 5.115 35 HA PHE 5 HA PHE 5 -2.179 0.881 4.149 36 1HB PHE 5 1HB PHE 5 -3.356 1.345 6.562 37 2HB PHE 5 2HB PHE 5 -3.502 -0.408 6.463 38 HD1 PHE 5 1HD PHE 5 -1.697 1.441 8.296 39 HD2 PHE 5 2HD PHE 5 -0.991 -0.854 4.738 40 HE1 PHE 5 1HE PHE 5 0.691 1.212 8.919 41 HE2 PHE 5 2HE PHE 5 1.397 -1.083 5.358 42 HZ PHE 5 HZ PHE 5 2.238 -0.050 7.450 43 H TRP 6 H TRP 6 -1.780 -1.030 3.085 44 HA TRP 6 HA TRP 6 -2.143 -3.161 2.133 45 1HB TRP 6 1HB TRP 6 -4.234 -3.401 4.312 46 2HB TRP 6 2HB TRP 6 -3.279 -4.697 3.585 47 HD1 TRP 6 HD TRP 6 -3.275 -2.290 6.406 48 HE1 TRP 6 1HE TRP 6 -1.008 -2.342 7.632 49 HE3 TRP 6 3HE TRP 6 -0.519 -5.009 3.073 50 HZ2 TRP 6 2HZ TRP 6 1.619 -3.398 7.259 51 HZ3 TRP 6 3HZ TRP 6 1.862 -5.521 3.533 52 HH2 TRP 6 HH TRP 6 2.932 -4.720 5.620 53 H GLY 7 H GLY 7 -3.114 -1.805 0.365 54 1HA GLY 7 1HA GLY 7 -5.943 -2.639 -0.050 55 2HA GLY 7 2HA GLY 7 -5.443 -0.984 -0.422 56 H LYS 8 H LYS 8 -5.922 -3.945 -1.800 57 HA LYS 8 HA LYS 8 -3.925 -4.677 -3.495 58 1HB LYS 8 1HB LYS 8 -5.842 -4.891 -5.237 59 2HB LYS 8 2HB LYS 8 -6.040 -5.723 -3.693 60 1HG LYS 8 1HG LYS 8 -7.758 -4.379 -3.051 61 2HG LYS 8 2HG LYS 8 -6.986 -2.931 -3.694 62 1HD LYS 8 1HD LYS 8 -7.573 -4.313 -5.993 63 2HD LYS 8 2HD LYS 8 -8.942 -4.730 -4.961 64 1HE LYS 8 1HE LYS 8 -9.282 -2.291 -4.490 65 2HE LYS 8 2HE LYS 8 -7.996 -1.926 -5.658 66 1HZ LYS 8 1HZ LYS 8 -10.076 -3.803 -6.485 67 2HZ LYS 8 2HZ LYS 8 -9.233 -2.647 -7.402 68 3HZ LYS 8 3HZ LYS 8 -10.513 -2.166 -6.396 69 H CYS 9 H CYS 9 -2.546 -3.538 -4.751 70 HA CYS 9 HA CYS 9 -3.546 -1.251 -6.363 71 1HB CYS 9 1HB CYS 9 -2.860 -0.098 -4.438 72 2HB CYS 9 2HB CYS 9 -1.580 -1.252 -4.084 73 H SER 10 H SER 10 -2.243 -0.906 -8.238 74 HA SER 10 HA SER 10 -0.301 -3.092 -8.830 75 1HB SER 10 1HB SER 10 -2.006 -1.184 -10.424 76 2HB SER 10 2HB SER 10 -0.666 -2.033 -11.191 77 HG SER 10 HG SER 10 -3.026 -3.044 -10.042 78 H GLN 11 H GLN 11 -0.203 -0.076 -10.576 79 HA GLN 11 HA GLN 11 2.621 0.291 -10.011 80 1HB GLN 11 1HB GLN 11 0.438 1.851 -11.409 81 2HB GLN 11 2HB GLN 11 2.087 2.470 -11.296 82 1HG GLN 11 1HG GLN 11 2.728 1.151 -12.998 83 2HG GLN 11 2HG GLN 11 2.190 -0.278 -12.117 84 1HE2 GLN 11 1HE2 GLN 11 0.416 2.491 -13.617 85 2HE2 GLN 11 2HE2 GLN 11 -0.639 1.513 -14.517 86 H THR 12 H THR 12 2.712 3.139 -9.670 87 HA THR 12 HA THR 12 2.300 3.310 -6.788 88 HB THR 12 HB THR 12 3.039 5.472 -8.779 89 HG1 THR 12 1HG THR 12 4.909 4.549 -8.952 90 1HG2 THR 12 1HG2 THR 12 3.540 5.081 -5.819 91 2HG2 THR 12 2HG2 THR 12 2.569 6.344 -6.575 92 3HG2 THR 12 3HG2 THR 12 4.319 6.330 -6.790 93 H SER 13 H SER 13 -0.060 2.975 -6.821 94 HA SER 13 HA SER 13 -1.537 5.427 -6.590 95 1HB SER 13 1HB SER 13 -1.094 5.173 -9.090 96 2HB SER 13 2HB SER 13 -2.119 3.747 -9.042 97 HG SER 13 HG SER 13 -2.787 6.381 -9.046 98 H ASP 14 H ASP 14 -3.957 3.884 -7.786 99 HA ASP 14 HA ASP 14 -5.666 2.541 -6.853 100 1HB ASP 14 1HB ASP 14 -3.065 1.090 -6.764 101 2HB ASP 14 2HB ASP 14 -4.410 0.358 -5.886 102 HD2 ASP 14 HD2 ASP 14 -5.140 -0.931 -9.032 103 H CYS 15 H CYS 15 -4.198 4.536 -5.042 104 HA CYS 15 HA CYS 15 -5.536 3.823 -2.580 105 1HB CYS 15 1HB CYS 15 -3.519 3.380 -1.247 106 2HB CYS 15 2HB CYS 15 -3.627 2.234 -2.583 107 H CYS 16 H CYS 16 -4.311 5.358 -0.732 108 HA CYS 16 HA CYS 16 -4.632 8.069 -1.766 109 1HB CYS 16 1HB CYS 16 -4.425 6.642 0.778 110 2HB CYS 16 2HB CYS 16 -3.586 8.194 0.802 111 HA PRO 17 HA PRO 17 -0.444 8.981 -2.820 112 1HB PRO 17 1HB PRO 17 -0.607 11.629 -1.693 113 2HB PRO 17 2HB PRO 17 -0.732 11.163 -3.396 114 1HG PRO 17 1HG PRO 17 -2.827 12.085 -1.668 115 2HG PRO 17 2HG PRO 17 -2.954 11.595 -3.362 116 1HD PRO 17 1HD PRO 17 -3.924 10.187 -1.040 117 2HD PRO 17 2HD PRO 17 -4.044 9.693 -2.744 118 H HIS 18 H HIS 18 -1.665 9.058 0.380 119 HA HIS 18 HA HIS 18 0.904 9.766 1.632 120 1HB HIS 18 1HB HIS 18 -1.869 9.735 2.253 121 2HB HIS 18 2HB HIS 18 -1.036 8.748 3.453 122 HD1 HIS 18 1HD HIS 18 -0.018 12.235 1.801 123 HD2 HIS 18 2HD HIS 18 -0.421 10.177 5.408 124 HE1 HIS 18 1HE HIS 18 0.476 12.473 5.992 125 HE2 HIS 18 2HE HIS 18 0.476 12.472 5.991 126 H LEU 19 H LEU 19 0.116 7.131 0.026 127 HA LEU 19 HA LEU 19 1.440 5.285 1.978 128 1HB LEU 19 1HB LEU 19 -0.950 4.815 0.166 129 2HB LEU 19 2HB LEU 19 -0.122 3.532 1.050 130 HG LEU 19 HG LEU 19 -0.609 5.548 2.951 131 1HD1 LEU 19 1HD1 LEU 19 -2.248 6.390 1.157 132 2HD1 LEU 19 2HD1 LEU 19 -3.175 4.928 1.484 133 3HD1 LEU 19 3HD1 LEU 19 -2.910 6.108 2.767 134 1HD2 LEU 19 1HD2 LEU 19 -1.258 3.699 4.071 135 2HD2 LEU 19 2HD2 LEU 19 -1.016 2.789 2.579 136 3HD2 LEU 19 3HD2 LEU 19 -2.608 3.442 2.964 137 H ALA 20 H ALA 20 1.917 3.126 0.460 138 HA ALA 20 HA ALA 20 2.999 4.046 -2.166 139 1HB ALA 20 1HB ALA 20 4.602 4.199 -0.105 140 2HB ALA 20 2HB ALA 20 4.675 2.443 -0.246 141 3HB ALA 20 3HB ALA 20 5.203 3.458 -1.588 142 H CYS 21 H CYS 21 3.049 2.381 -3.710 143 HA CYS 21 HA CYS 21 1.543 -0.054 -3.067 144 1HB CYS 21 1HB CYS 21 1.644 1.547 -5.191 145 2HB CYS 21 2HB CYS 21 2.954 0.468 -5.662 146 H LYS 22 H LYS 22 2.833 -1.443 -1.814 147 HA LYS 22 HA LYS 22 4.855 -3.012 -3.118 148 1HB LYS 22 1HB LYS 22 6.745 -2.092 -1.607 149 2HB LYS 22 2HB LYS 22 6.259 -1.092 -2.977 150 1HG LYS 22 1HG LYS 22 5.015 0.383 -1.603 151 2HG LYS 22 2HG LYS 22 5.002 -0.749 -0.254 152 1HD LYS 22 1HD LYS 22 6.618 0.975 0.254 153 2HD LYS 22 2HD LYS 22 7.505 -0.502 -0.118 154 1HE LYS 22 1HE LYS 22 7.001 1.010 -2.549 155 2HE LYS 22 2HE LYS 22 7.865 1.998 -1.351 156 1HZ LYS 22 1HZ LYS 22 9.568 0.474 -1.181 157 2HZ LYS 22 2HZ LYS 22 9.202 0.367 -2.837 158 3HZ LYS 22 3HZ LYS 22 8.632 -0.817 -1.759 159 H SER 23 H SER 23 4.050 -4.862 -2.107 160 HA SER 23 HA SER 23 4.153 -4.895 0.889 161 1HB SER 23 1HB SER 23 2.164 -6.617 0.381 162 2HB SER 23 2HB SER 23 1.873 -4.887 0.550 163 HG SER 23 HG SER 23 1.318 -6.361 -1.512 164 H LYS 24 H LYS 24 3.858 -7.418 1.521 165 HA LYS 24 HA LYS 24 5.420 -9.161 -0.319 166 1HB LYS 24 1HB LYS 24 7.010 -9.650 1.506 167 2HB LYS 24 2HB LYS 24 7.007 -7.926 1.138 168 1HG LYS 24 1HG LYS 24 6.131 -7.367 3.158 169 2HG LYS 24 2HG LYS 24 5.019 -8.737 3.158 170 1HD LYS 24 1HD LYS 24 6.555 -9.170 4.930 171 2HD LYS 24 2HD LYS 24 7.067 -10.209 3.601 172 1HE LYS 24 1HE LYS 24 9.082 -9.182 3.500 173 2HE LYS 24 2HE LYS 24 8.315 -7.583 3.410 174 1HZ LYS 24 1HZ LYS 24 8.994 -9.168 5.810 175 2HZ LYS 24 2HZ LYS 24 7.787 -7.973 5.867 176 3HZ LYS 24 3HZ LYS 24 9.384 -7.554 5.464 177 H TRP 25 H TRP 25 2.696 -9.365 0.290 178 HA TRP 25 HA TRP 25 2.296 -12.024 1.006 179 1HB TRP 25 1HB TRP 25 3.174 -11.729 3.170 180 2HB TRP 25 2HB TRP 25 2.469 -10.129 3.344 181 HD1 TRP 25 HD TRP 25 0.731 -10.283 5.204 182 HE1 TRP 25 1HE TRP 25 -1.200 -11.886 5.793 183 HE3 TRP 25 3HE TRP 25 1.413 -13.843 1.608 184 HZ2 TRP 25 2HZ TRP 25 -2.307 -14.356 4.861 185 HZ3 TRP 25 3HZ TRP 25 -0.091 -15.809 1.480 186 HH2 TRP 25 HH TRP 25 -1.949 -16.068 3.102 187 HA PRO 26 HA PRO 26 -1.867 -9.580 1.582 188 1HB PRO 26 1HB PRO 26 -1.308 -6.907 0.671 189 2HB PRO 26 2HB PRO 26 -1.903 -7.409 2.258 190 1HG PRO 26 1HG PRO 26 0.731 -6.457 1.557 191 2HG PRO 26 2HG PRO 26 0.103 -6.866 3.155 192 1HD PRO 26 1HD PRO 26 2.033 -8.321 1.651 193 2HD PRO 26 2HD PRO 26 1.261 -8.826 3.171 194 H ARG 27 H ARG 27 0.698 -9.264 -0.687 195 HA ARG 27 HA ARG 27 0.771 -9.802 -2.963 196 1HB ARG 27 1HB ARG 27 -2.240 -9.935 -2.867 197 2HB ARG 27 2HB ARG 27 -1.138 -10.810 -3.926 198 1HG ARG 27 1HG ARG 27 -0.203 -11.656 -1.555 199 2HG ARG 27 2HG ARG 27 -1.884 -11.367 -1.104 200 1HD ARG 27 1HD ARG 27 -1.117 -12.972 -3.561 201 2HD ARG 27 2HD ARG 27 -1.393 -13.718 -1.975 202 HE ARG 27 HE ARG 27 -3.548 -11.913 -2.652 203 1HH1 ARG 27 1HH2 ARG 27 -3.004 -15.021 -1.794 204 2HH1 ARG 27 2HH2 ARG 27 -4.159 -15.748 -2.858 205 1HH2 ARG 27 1HH1 ARG 27 -4.705 -12.848 -4.678 206 2HH2 ARG 27 2HH1 ARG 27 -5.123 -14.519 -4.492 207 H ASN 28 H ASN 28 1.500 -7.853 -3.688 208 HA ASN 28 HA ASN 28 1.441 -5.620 -4.482 209 1HB ASN 28 1HB ASN 28 -0.014 -5.571 -6.496 210 2HB ASN 28 2HB ASN 28 0.892 -7.079 -6.370 211 1HD2 ASN 28 1HD2 ASN 28 -2.322 -5.674 -6.299 212 2HD2 ASN 28 2HD2 ASN 28 -3.169 -7.139 -6.157 213 H ILE 29 H ILE 29 0.779 -4.241 -2.800 214 HA ILE 29 HA ILE 29 -1.985 -3.207 -3.023 215 HB ILE 29 HB ILE 29 -2.473 -3.480 -0.686 216 1HG1 ILE 29 1HG1 ILE 29 -0.711 -4.931 0.632 217 2HG1 ILE 29 2HG1 ILE 29 0.418 -4.339 -0.587 218 1HG2 ILE 29 1HG2 ILE 29 -2.729 -5.849 -0.584 219 2HG2 ILE 29 2HG2 ILE 29 -1.287 -6.128 -1.561 220 3HG2 ILE 29 3HG2 ILE 29 -2.740 -5.461 -2.305 221 1HD1 ILE 29 1HD1 ILE 29 -1.314 -2.250 0.555 222 2HD1 ILE 29 2HD1 ILE 29 -0.234 -3.003 1.724 223 3HD1 ILE 29 3HD1 ILE 29 0.426 -2.239 0.277 224 H CYS 30 H CYS 30 -2.043 -1.389 -1.074 225 HA CYS 30 HA CYS 30 0.467 0.205 -1.464 226 1HB CYS 30 1HB CYS 30 -1.921 0.785 -2.431 227 2HB CYS 30 2HB CYS 30 -2.228 1.345 -0.786 228 H VAL 31 H VAL 31 1.583 -0.176 0.473 229 HA VAL 31 HA VAL 31 0.111 -0.179 3.045 230 HB VAL 31 HB VAL 31 2.480 -0.613 3.896 231 1HG1 VAL 31 1HG1 VAL 31 2.383 -2.895 3.307 232 2HG1 VAL 31 2HG1 VAL 31 1.667 -2.546 1.735 233 3HG1 VAL 31 3HG1 VAL 31 0.709 -2.351 3.203 234 1HG2 VAL 31 1HG2 VAL 31 3.393 -1.373 1.220 235 2HG2 VAL 31 2HG2 VAL 31 4.247 -0.499 2.494 236 3HG2 VAL 31 3HG2 VAL 31 3.167 0.368 1.400 237 H TRP 32 H TRP 32 0.176 1.486 4.507 238 HA TRP 32 HA TRP 32 0.705 4.146 3.822 239 1HB TRP 32 1HB TRP 32 -0.457 3.970 5.794 240 2HB TRP 32 2HB TRP 32 0.356 2.468 6.235 241 HD1 TRP 32 HD TRP 32 2.308 2.603 7.894 242 HE1 TRP 32 1HE TRP 32 3.498 4.514 9.146 243 HE3 TRP 32 3HE TRP 32 0.261 6.626 5.507 244 HZ2 TRP 32 2HZ TRP 32 3.574 7.377 9.138 245 HZ3 TRP 32 3HZ TRP 32 0.909 8.931 6.146 246 HH2 TRP 32 HH TRP 32 2.560 9.311 7.957 247 H ASP 33 H ASP 33 2.589 5.384 3.733 248 HA ASP 33 HA ASP 33 5.169 3.952 4.135 249 1HB ASP 33 1HB ASP 33 6.022 5.996 2.903 250 2HB ASP 33 2HB ASP 33 4.824 5.059 2.007 251 HD2 ASP 33 HD2 ASP 33 2.617 7.685 2.006 252 H GLY 34 H GLY 34 6.043 4.187 6.165 253 1HA GLY 34 1HA GLY 34 5.637 6.811 7.547 254 2HA GLY 34 2HA GLY 34 5.812 5.277 8.402 255 H SER 35 H SER 35 7.788 6.072 5.611 256 HA SER 35 HA SER 35 10.200 5.849 7.308 257 1HB SER 35 1HB SER 35 11.185 6.110 4.872 258 2HB SER 35 2HB SER 35 10.372 4.615 5.329 259 HG SER 35 HG SER 35 9.075 5.048 3.740 260 H VAL 36 H VAL 36 9.557 8.019 8.363 261 HA VAL 36 HA VAL 36 9.492 10.495 7.019 262 HB VAL 36 HB VAL 36 10.106 11.392 9.208 263 1HG1 VAL 36 1HG1 VAL 36 7.918 9.977 8.757 264 2HG1 VAL 36 2HG1 VAL 36 8.306 10.510 10.394 265 3HG1 VAL 36 3HG1 VAL 36 8.661 8.855 9.899 266 1HG2 VAL 36 1HG2 VAL 36 10.768 9.607 10.977 267 2HG2 VAL 36 2HG2 VAL 36 12.014 10.154 9.855 268 3HG2 VAL 36 3HG2 VAL 36 11.207 8.607 9.593 Start of MODEL 20 1 1H ASP 1 1HT ASP 1 -10.701 5.595 -7.307 2 2H ASP 1 2HT ASP 1 -12.101 4.842 -6.705 3 3H ASP 1 3HT ASP 1 -10.574 4.156 -6.417 4 HA ASP 1 HA ASP 1 -10.996 6.895 -5.473 5 1HB ASP 1 1HB ASP 1 -13.000 5.120 -5.098 6 2HB ASP 1 2HB ASP 1 -11.960 4.669 -3.746 7 HD2 ASP 1 HD2 ASP 1 -13.043 8.474 -3.669 8 H CYS 2 H CYS 2 -9.642 7.212 -3.577 9 HA CYS 2 HA CYS 2 -7.148 5.815 -3.615 10 1HB CYS 2 1HB CYS 2 -6.706 7.757 -2.549 11 2HB CYS 2 2HB CYS 2 -8.424 8.065 -2.356 12 H VAL 3 H VAL 3 -6.289 4.845 -1.417 13 HA VAL 3 HA VAL 3 -8.354 3.110 -0.135 14 HB VAL 3 HB VAL 3 -5.711 2.165 -1.280 15 1HG1 VAL 3 1HG1 VAL 3 -6.357 0.621 0.364 16 2HG1 VAL 3 2HG1 VAL 3 -7.088 -0.056 -1.089 17 3HG1 VAL 3 3HG1 VAL 3 -8.075 0.859 0.050 18 1HG2 VAL 3 1HG2 VAL 3 -7.209 1.090 -3.027 19 2HG2 VAL 3 2HG2 VAL 3 -7.075 2.844 -3.143 20 3HG2 VAL 3 3HG2 VAL 3 -8.514 2.115 -2.430 21 H ARG 4 H ARG 4 -7.297 1.931 1.798 22 HA ARG 4 HA ARG 4 -5.437 3.833 3.166 23 1HB ARG 4 1HB ARG 4 -6.427 2.879 5.212 24 2HB ARG 4 2HB ARG 4 -7.695 3.437 4.119 25 1HG ARG 4 1HG ARG 4 -8.288 1.260 3.486 26 2HG ARG 4 2HG ARG 4 -6.736 0.589 3.990 27 1HD ARG 4 1HD ARG 4 -7.384 1.215 6.385 28 2HD ARG 4 2HD ARG 4 -9.019 1.509 5.759 29 HE ARG 4 HE ARG 4 -7.619 -1.124 5.716 30 1HH1 ARG 4 1HH1 ARG 4 -10.221 -0.552 7.190 31 2HH1 ARG 4 2HH1 ARG 4 -11.380 -1.252 6.112 32 1HH2 ARG 4 1HH2 ARG 4 -9.183 -1.428 3.435 33 2HH2 ARG 4 2HH2 ARG 4 -10.794 -1.748 3.986 34 H PHE 5 H PHE 5 -4.401 2.314 5.132 35 HA PHE 5 HA PHE 5 -2.176 1.016 4.158 36 1HB PHE 5 1HB PHE 5 -3.285 1.538 6.581 37 2HB PHE 5 2HB PHE 5 -3.460 -0.215 6.533 38 HD1 PHE 5 1HD PHE 5 -1.019 -0.761 4.762 39 HD2 PHE 5 2HD PHE 5 -1.561 1.669 8.260 40 HE1 PHE 5 1HE PHE 5 1.385 -1.016 5.310 41 HE2 PHE 5 2HE PHE 5 0.843 1.413 8.811 42 HZ PHE 5 HZ PHE 5 2.318 0.073 7.335 43 H TRP 6 H TRP 6 -1.799 -0.886 3.086 44 HA TRP 6 HA TRP 6 -2.150 -3.039 2.183 45 1HB TRP 6 1HB TRP 6 -4.138 -3.239 4.468 46 2HB TRP 6 2HB TRP 6 -3.274 -4.566 3.688 47 HD1 TRP 6 HD TRP 6 -3.024 -2.225 6.528 48 HE1 TRP 6 1HE TRP 6 -0.672 -2.319 7.581 49 HE3 TRP 6 3HE TRP 6 -0.546 -4.856 2.919 50 HZ2 TRP 6 2HZ TRP 6 1.917 -3.374 6.974 51 HZ3 TRP 6 3HZ TRP 6 1.860 -5.390 3.184 52 HH2 TRP 6 HH TRP 6 3.093 -4.653 5.204 53 H GLY 7 H GLY 7 -3.164 -1.871 0.381 54 1HA GLY 7 1HA GLY 7 -5.953 -2.781 -0.003 55 2HA GLY 7 2HA GLY 7 -5.605 -1.070 -0.273 56 H LYS 8 H LYS 8 -6.024 -3.810 -1.938 57 HA LYS 8 HA LYS 8 -4.014 -4.425 -3.664 58 1HB LYS 8 1HB LYS 8 -5.821 -4.553 -5.423 59 2HB LYS 8 2HB LYS 8 -6.275 -5.280 -3.883 60 1HG LYS 8 1HG LYS 8 -6.997 -2.594 -3.613 61 2HG LYS 8 2HG LYS 8 -7.462 -3.006 -5.263 62 1HD LYS 8 1HD LYS 8 -8.414 -5.190 -4.101 63 2HD LYS 8 2HD LYS 8 -8.443 -4.152 -2.675 64 1HE LYS 8 1HE LYS 8 -10.345 -3.188 -3.427 65 2HE LYS 8 2HE LYS 8 -9.497 -2.663 -4.895 66 1HZ LYS 8 1HZ LYS 8 -10.836 -5.264 -4.401 67 2HZ LYS 8 2HZ LYS 8 -9.742 -5.026 -5.679 68 3HZ LYS 8 3HZ LYS 8 -11.184 -4.132 -5.614 69 H CYS 9 H CYS 9 -2.566 -3.215 -4.762 70 HA CYS 9 HA CYS 9 -3.444 -0.701 -6.102 71 1HB CYS 9 1HB CYS 9 -2.618 0.159 -4.080 72 2HB CYS 9 2HB CYS 9 -1.418 -1.120 -3.914 73 H SER 10 H SER 10 -2.012 -0.114 -7.874 74 HA SER 10 HA SER 10 0.264 -1.877 -8.520 75 1HB SER 10 1HB SER 10 -1.406 -1.932 -10.821 76 2HB SER 10 2HB SER 10 -0.954 -3.285 -9.792 77 HG SER 10 HG SER 10 -3.160 -1.522 -9.495 78 H GLN 11 H GLN 11 1.162 0.394 -8.313 79 HA GLN 11 HA GLN 11 2.039 2.332 -9.343 80 1HB GLN 11 1HB GLN 11 1.572 0.268 -11.336 81 2HB GLN 11 2HB GLN 11 1.425 1.876 -12.047 82 1HG GLN 11 1HG GLN 11 3.705 1.558 -10.200 83 2HG GLN 11 2HG GLN 11 3.804 0.579 -11.665 84 1HE2 GLN 11 1HE2 GLN 11 3.083 3.972 -10.658 85 2HE2 GLN 11 2HE2 GLN 11 3.769 4.681 -12.042 86 H THR 12 H THR 12 1.147 3.783 -11.553 87 HA THR 12 HA THR 12 -0.470 5.392 -12.157 88 HB THR 12 HB THR 12 -2.245 3.132 -11.176 89 HG1 THR 12 1HG THR 12 -2.262 2.609 -13.388 90 1HG2 THR 12 1HG2 THR 12 -2.860 5.467 -13.011 91 2HG2 THR 12 2HG2 THR 12 -3.451 5.280 -11.358 92 3HG2 THR 12 3HG2 THR 12 -3.965 4.151 -12.610 93 H SER 13 H SER 13 -2.788 4.299 -9.822 94 HA SER 13 HA SER 13 -1.929 5.771 -7.516 95 1HB SER 13 1HB SER 13 -2.128 7.649 -9.115 96 2HB SER 13 2HB SER 13 -3.797 7.194 -9.443 97 HG SER 13 HG SER 13 -3.215 8.887 -7.738 98 H ASP 14 H ASP 14 -2.969 3.495 -7.130 99 HA ASP 14 HA ASP 14 -5.912 3.421 -7.211 100 1HB ASP 14 1HB ASP 14 -3.675 1.597 -6.310 101 2HB ASP 14 2HB ASP 14 -5.368 1.182 -6.039 102 HD2 ASP 14 HD2 ASP 14 -4.673 -0.171 -9.253 103 H CYS 15 H CYS 15 -3.470 3.108 -4.593 104 HA CYS 15 HA CYS 15 -5.472 3.583 -2.516 105 1HB CYS 15 1HB CYS 15 -3.554 3.286 -1.051 106 2HB CYS 15 2HB CYS 15 -3.434 2.109 -2.360 107 H CYS 16 H CYS 16 -4.335 5.270 -0.733 108 HA CYS 16 HA CYS 16 -4.740 7.907 -1.933 109 1HB CYS 16 1HB CYS 16 -4.658 6.617 0.668 110 2HB CYS 16 2HB CYS 16 -3.791 8.152 0.683 111 HA PRO 17 HA PRO 17 -0.572 9.093 -2.731 112 1HB PRO 17 1HB PRO 17 -0.837 11.653 -1.442 113 2HB PRO 17 2HB PRO 17 -0.936 11.295 -3.172 114 1HG PRO 17 1HG PRO 17 -3.066 12.051 -1.418 115 2HG PRO 17 2HG PRO 17 -3.175 11.636 -3.133 116 1HD PRO 17 1HD PRO 17 -4.072 10.083 -0.859 117 2HD PRO 17 2HD PRO 17 -4.231 9.693 -2.591 118 H HIS 18 H HIS 18 -1.812 8.836 0.431 119 HA HIS 18 HA HIS 18 0.699 9.616 1.772 120 1HB HIS 18 1HB HIS 18 -2.081 9.455 2.340 121 2HB HIS 18 2HB HIS 18 -1.236 8.435 3.503 122 HD1 HIS 18 1HD HIS 18 -0.229 12.017 2.062 123 HD2 HIS 18 2HD HIS 18 -0.807 9.804 5.551 124 HE1 HIS 18 1HE HIS 18 0.001 12.092 6.281 125 HE2 HIS 18 2HE HIS 18 0.001 12.092 6.280 126 H LEU 19 H LEU 19 0.231 7.071 -0.001 127 HA LEU 19 HA LEU 19 1.546 5.207 1.928 128 1HB LEU 19 1HB LEU 19 -0.830 4.622 0.133 129 2HB LEU 19 2HB LEU 19 0.022 3.417 1.101 130 HG LEU 19 HG LEU 19 -0.484 5.348 2.973 131 1HD1 LEU 19 1HD1 LEU 19 -2.257 6.634 2.445 132 2HD1 LEU 19 2HD1 LEU 19 -2.103 6.044 0.789 133 3HD1 LEU 19 3HD1 LEU 19 -3.185 5.230 1.917 134 1HD2 LEU 19 1HD2 LEU 19 -1.361 3.498 3.912 135 2HD2 LEU 19 2HD2 LEU 19 -1.327 2.699 2.341 136 3HD2 LEU 19 3HD2 LEU 19 -2.759 3.600 2.843 137 H ALA 20 H ALA 20 2.105 3.094 0.470 138 HA ALA 20 HA ALA 20 3.139 3.996 -2.190 139 1HB ALA 20 1HB ALA 20 4.730 4.069 -0.076 140 2HB ALA 20 2HB ALA 20 4.814 2.325 -0.332 141 3HB ALA 20 3HB ALA 20 5.332 3.430 -1.605 142 H CYS 21 H CYS 21 3.464 2.210 -3.675 143 HA CYS 21 HA CYS 21 1.760 -0.128 -3.076 144 1HB CYS 21 1HB CYS 21 2.081 1.505 -5.204 145 2HB CYS 21 2HB CYS 21 3.216 0.232 -5.643 146 H LYS 22 H LYS 22 3.206 -1.265 -1.585 147 HA LYS 22 HA LYS 22 5.292 -2.841 -2.991 148 1HB LYS 22 1HB LYS 22 5.976 -1.516 -0.374 149 2HB LYS 22 2HB LYS 22 7.062 -2.101 -1.633 150 1HG LYS 22 1HG LYS 22 6.293 -0.269 -3.121 151 2HG LYS 22 2HG LYS 22 5.260 0.331 -1.824 152 1HD LYS 22 1HD LYS 22 7.415 1.555 -1.918 153 2HD LYS 22 2HD LYS 22 7.218 0.689 -0.395 154 1HE LYS 22 1HE LYS 22 8.452 -1.057 -2.339 155 2HE LYS 22 2HE LYS 22 9.379 0.449 -2.205 156 1HZ LYS 22 1HZ LYS 22 8.841 0.097 0.326 157 2HZ LYS 22 2HZ LYS 22 10.180 -0.661 -0.394 158 3HZ LYS 22 3HZ LYS 22 8.743 -1.531 -0.138 159 H SER 23 H SER 23 4.932 -4.953 -2.354 160 HA SER 23 HA SER 23 4.413 -5.564 0.474 161 1HB SER 23 1HB SER 23 2.348 -5.604 -1.687 162 2HB SER 23 2HB SER 23 2.266 -6.828 -0.423 163 HG SER 23 HG SER 23 1.928 -4.065 -0.293 164 H LYS 24 H LYS 24 4.383 -7.896 0.867 165 HA LYS 24 HA LYS 24 5.280 -9.643 -1.375 166 1HB LYS 24 1HB LYS 24 6.735 -9.551 1.277 167 2HB LYS 24 2HB LYS 24 7.296 -10.229 -0.250 168 1HG LYS 24 1HG LYS 24 7.314 -7.921 -1.217 169 2HG LYS 24 2HG LYS 24 6.892 -7.289 0.375 170 1HD LYS 24 1HD LYS 24 8.964 -8.578 1.227 171 2HD LYS 24 2HD LYS 24 9.431 -8.684 -0.472 172 1HE LYS 24 1HE LYS 24 10.056 -6.497 -0.535 173 2HE LYS 24 2HE LYS 24 8.599 -5.976 0.334 174 1HZ LYS 24 1HZ LYS 24 9.551 -6.336 2.358 175 2HZ LYS 24 2HZ LYS 24 10.948 -5.921 1.487 176 3HZ LYS 24 3HZ LYS 24 10.588 -7.554 1.794 177 H TRP 25 H TRP 25 2.808 -9.779 -0.388 178 HA TRP 25 HA TRP 25 2.289 -12.358 0.459 179 1HB TRP 25 1HB TRP 25 3.467 -12.232 2.466 180 2HB TRP 25 2HB TRP 25 3.135 -10.518 2.675 181 HD1 TRP 25 HD TRP 25 1.965 -10.524 4.977 182 HE1 TRP 25 1HE TRP 25 -0.185 -11.596 5.905 183 HE3 TRP 25 3HE TRP 25 0.788 -13.637 1.104 184 HZ2 TRP 25 2HZ TRP 25 -2.149 -13.519 5.112 185 HZ3 TRP 25 3HZ TRP 25 -1.227 -15.077 1.216 186 HH2 TRP 25 HH TRP 25 -2.695 -15.021 3.212 187 HA PRO 26 HA PRO 26 -1.431 -9.451 1.636 188 1HB PRO 26 1HB PRO 26 -0.730 -6.837 0.663 189 2HB PRO 26 2HB PRO 26 -1.106 -7.309 2.322 190 1HG PRO 26 1HG PRO 26 1.448 -6.594 1.232 191 2HG PRO 26 2HG PRO 26 1.071 -7.074 2.889 192 1HD PRO 26 1HD PRO 26 2.499 -8.572 0.903 193 2HD PRO 26 2HD PRO 26 2.102 -9.070 2.561 194 H ARG 27 H ARG 27 0.626 -9.616 -1.066 195 HA ARG 27 HA ARG 27 0.175 -10.000 -3.319 196 1HB ARG 27 1HB ARG 27 -2.286 -10.450 -1.870 197 2HB ARG 27 2HB ARG 27 -2.619 -9.810 -3.480 198 1HG ARG 27 1HG ARG 27 -1.135 -11.528 -4.455 199 2HG ARG 27 2HG ARG 27 -0.835 -12.171 -2.839 200 1HD ARG 27 1HD ARG 27 -2.584 -13.514 -3.915 201 2HD ARG 27 2HD ARG 27 -3.321 -12.563 -2.610 202 HE ARG 27 HE ARG 27 -3.449 -10.911 -4.856 203 1HH1 ARG 27 1HH2 ARG 27 -3.738 -13.853 -5.951 204 2HH1 ARG 27 2HH2 ARG 27 -5.460 -13.924 -6.113 205 1HH2 ARG 27 1HH1 ARG 27 -6.021 -11.081 -4.207 206 2HH2 ARG 27 2HH1 ARG 27 -6.753 -12.354 -5.125 207 H ASN 28 H ASN 28 1.148 -7.970 -3.756 208 HA ASN 28 HA ASN 28 1.232 -5.720 -4.477 209 1HB ASN 28 1HB ASN 28 -0.106 -5.543 -6.537 210 2HB ASN 28 2HB ASN 28 0.621 -7.145 -6.392 211 1HD2 ASN 28 1HD2 ASN 28 -2.412 -5.404 -6.490 212 2HD2 ASN 28 2HD2 ASN 28 -3.422 -6.765 -6.376 213 H ILE 29 H ILE 29 0.558 -4.491 -2.615 214 HA ILE 29 HA ILE 29 -2.122 -3.243 -2.974 215 HB ILE 29 HB ILE 29 -2.630 -3.457 -0.615 216 1HG1 ILE 29 1HG1 ILE 29 -1.050 -5.025 0.729 217 2HG1 ILE 29 2HG1 ILE 29 0.140 -4.668 -0.523 218 1HG2 ILE 29 1HG2 ILE 29 -3.385 -5.605 -0.789 219 2HG2 ILE 29 2HG2 ILE 29 -1.780 -6.248 -1.138 220 3HG2 ILE 29 3HG2 ILE 29 -2.727 -5.497 -2.421 221 1HD1 ILE 29 1HD1 ILE 29 -0.138 -3.165 1.706 222 2HD1 ILE 29 2HD1 ILE 29 0.416 -2.500 0.170 223 3HD1 ILE 29 3HD1 ILE 29 -1.273 -2.332 0.647 224 H CYS 30 H CYS 30 -2.070 -1.430 -0.971 225 HA CYS 30 HA CYS 30 0.482 0.057 -1.443 226 1HB CYS 30 1HB CYS 30 -1.880 0.763 -2.331 227 2HB CYS 30 2HB CYS 30 -2.158 1.266 -0.665 228 H VAL 31 H VAL 31 1.693 -0.237 0.437 229 HA VAL 31 HA VAL 31 0.312 -0.272 3.064 230 HB VAL 31 HB VAL 31 2.661 -0.794 3.831 231 1HG1 VAL 31 1HG1 VAL 31 0.941 -2.514 3.093 232 2HG1 VAL 31 2HG1 VAL 31 2.621 -3.036 2.991 233 3HG1 VAL 31 3HG1 VAL 31 1.762 -2.542 1.532 234 1HG2 VAL 31 1HG2 VAL 31 4.420 -0.516 2.444 235 2HG2 VAL 31 2HG2 VAL 31 3.317 0.338 1.364 236 3HG2 VAL 31 3HG2 VAL 31 3.612 -1.388 1.140 237 H TRP 32 H TRP 32 0.287 1.481 4.393 238 HA TRP 32 HA TRP 32 0.756 4.104 3.748 239 1HB TRP 32 1HB TRP 32 -0.191 3.880 5.820 240 2HB TRP 32 2HB TRP 32 0.722 2.416 6.170 241 HD1 TRP 32 HD TRP 32 2.796 2.623 7.660 242 HE1 TRP 32 1HE TRP 32 4.014 4.576 8.814 243 HE3 TRP 32 3HE TRP 32 0.411 6.564 5.460 244 HZ2 TRP 32 2HZ TRP 32 3.984 7.441 8.803 245 HZ3 TRP 32 3HZ TRP 32 1.024 8.892 6.048 246 HH2 TRP 32 HH TRP 32 2.806 9.335 7.715 247 H ASP 33 H ASP 33 2.549 5.452 3.533 248 HA ASP 33 HA ASP 33 5.136 4.350 3.025 249 1HB ASP 33 1HB ASP 33 4.114 6.506 2.189 250 2HB ASP 33 2HB ASP 33 4.401 7.191 3.788 251 HD2 ASP 33 HD2 ASP 33 7.720 6.173 1.879 252 H GLY 34 H GLY 34 7.140 5.155 4.270 253 1HA GLY 34 1HA GLY 34 6.625 5.270 7.208 254 2HA GLY 34 2HA GLY 34 7.801 4.126 6.559 255 H SER 35 H SER 35 7.103 7.564 5.871 256 HA SER 35 HA SER 35 9.981 8.123 5.716 257 1HB SER 35 1HB SER 35 8.895 10.499 5.384 258 2HB SER 35 2HB SER 35 8.690 9.276 4.135 259 HG SER 35 HG SER 35 6.717 10.319 4.786 260 H VAL 36 H VAL 36 10.126 7.401 8.138 261 HA VAL 36 HA VAL 36 9.362 9.627 9.982 262 HB VAL 36 HB VAL 36 10.253 6.763 10.451 263 1HG1 VAL 36 1HG1 VAL 36 10.497 8.825 12.217 264 2HG1 VAL 36 2HG1 VAL 36 10.192 7.157 12.699 265 3HG1 VAL 36 3HG1 VAL 36 8.851 8.294 12.561 266 1HG2 VAL 36 1HG2 VAL 36 8.110 6.358 9.808 267 2HG2 VAL 36 2HG2 VAL 36 7.660 8.059 9.932 268 3HG2 VAL 36 3HG2 VAL 36 7.671 7.042 11.374
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